(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-5-hydroxy-5-iminopentanoic acid

C93H156N34O27 — CID 175647745

IUPAC(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-5-hydroxy-5-iminopentanoic acid
SMILES[H]/N=C(\O)CC[C@H](/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](C)/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](Cc1ccccc1)/N=C(\O)[C@H](CO)/N=C(\O)[C@@H](/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](C)/N=C(\O)C/N=C(\O)[C@H](CO)/N=C(\O)C/N=C(\O)[C@@H](/N=C(\O)C/N=C(\O)[C@H](C/C(O)=N/[H])/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](Cc1ccccc1)/N=C(\O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)O
InChIInChI=1S/C93H156N34O27/c1-48(2)72(126-71(136)44-109-77(140)64(41-68(99)133)124-83(146)60(30-20-38-108-93(104)105)120-85(148)62(122-76(139)54(97)45-128)39-52-21-8-6-9-22-52)88(151)111-43-70(135)114-65(46-129)78(141)110-42-69(134)112-49(3)74(137)115-55(25-12-15-33-94)80(143)117-57(27-14-17-35-96)84(147)127-73(51(5)131)89(152)125-66(47-130)87(150)123-63(40-53-23-10-7-11-24-53)86(149)119-59(29-19-37-107-92(102)103)81(144)118-58(28-18-36-106-91(100)101)79(142)113-50(4)75(138)116-56(26-13-16-34-95)82(145)121-61(90(153)154)31-32-67(98)132/h6-11,21-24,48-51,54-66,72-73,128-131H,12-20,25-47,94-97H2,1-5H3,(H2,98,132)(H2,99,133)(H,109,140)(H,110,141)(H,111,151)(H,112,134)(H,113,142)(H,114,135)(H,115,137)(H,116,138)(H,117,143)(H,118,144)(H,119,149)(H,120,148)(H,121,145)(H,122,139)(H,123,150)(H,124,146)(H,125,152)(H,126,136)(H,127,147)(H,153,154)(H4,100,101,106)(H4,102,103,107)(H4,104,105,108)/t49-,50-,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-/m0/s1
InChIKeyXBNIXBCJICZFRR-GYDKITGDSA-N
MW2182.48 g/mol
LogP2.43
Rot. Bonds77

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-5-hydroxy-5-iminopentanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-5-hydroxy-5-iminopentanoic acid (PubChem CID 175647745) has the molecular formula C93H156N34O27 and a molecular weight of 2182.48 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-5-hydroxy-5-iminopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-5-hydroxy-5-iminopentanoic acid
PubChem CID175647745
Molecular FormulaC93H156N34O27
Molecular Weight2182.48 g/mol
Exact Mass2181.19
IUPAC Name(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-5-hydroxy-5-iminopentanoic acid
SMILES[H]/N=C(\O)CC[C@H](/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](C)/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](Cc1ccccc1)/N=C(\O)[C@H](CO)/N=C(\O)[C@@H](/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](C)/N=C(\O)C/N=C(\O)[C@H](CO)/N=C(\O)C/N=C(\O)[C@@H](/N=C(\O)C/N=C(\O)[C@H](C/C(O)=N/[H])/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](Cc1ccccc1)/N=C(\O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)O
InChIInChI=1S/C93H156N34O27/c1-48(2)72(126-71(136)44-109-77(140)64(41-68(99)133)124-83(146)60(30-20-38-108-93(104)105)120-85(148)62(122-76(139)54(97)45-128)39-52-21-8-6-9-22-52)88(151)111-43-70(135)114-65(46-129)78(141)110-42-69(134)112-49(3)74(137)115-55(25-12-15-33-94)80(143)117-57(27-14-17-35-96)84(147)127-73(51(5)131)89(152)125-66(47-130)87(150)123-63(40-53-23-10-7-11-24-53)86(149)119-59(29-19-37-107-92(102)103)81(144)118-58(28-18-36-106-91(100)101)79(142)113-50(4)75(138)116-56(26-13-16-34-95)82(145)121-61(90(153)154)31-32-67(98)132/h6-11,21-24,48-51,54-66,72-73,128-131H,12-20,25-47,94-97H2,1-5H3,(H2,98,132)(H2,99,133)(H,109,140)(H,110,141)(H,111,151)(H,112,134)(H,113,142)(H,114,135)(H,115,137)(H,116,138)(H,117,143)(H,118,144)(H,119,149)(H,120,148)(H,121,145)(H,122,139)(H,123,150)(H,124,146)(H,125,152)(H,126,136)(H,127,147)(H,153,154)(H4,100,101,106)(H4,102,103,107)(H4,104,105,108)/t49-,50-,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-/m0/s1
InChIKeyXBNIXBCJICZFRR-GYDKITGDSA-N
XLogP2.43
TPSA1115.37 Ų
H-Bond Donors41
H-Bond Acceptors33
Rotatable Bonds77
Heavy Atoms154
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002182.48
LogP ≤ 52.43
H-Bond Donors ≤ 541
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-5-hydroxy-5-iminopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-5-hydroxy-5-iminopentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-5-hydroxy-5-iminopentanoic acid (CID 175647745) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-5-hydroxy-5-iminopentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-5-hydroxy-5-iminopentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-5-hydroxy-5-iminopentanoic acid is [H]/N=C(\O)CC[C@H](/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](C)/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](Cc1ccccc1)/N=C(\O)[C@H](CO)/N=C(\O)[C@@H](/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](C)/N=C(\O)C/N=C(\O)[C@H](CO)/N=C(\O)C/N=C(\O)[C@@H](/N=C(\O)C/N=C(\O)[C@H](C/C(O)=N/[H])/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](Cc1ccccc1)/N=C(\O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-5-hydroxy-5-iminopentanoic acid?
The InChIKey is XBNIXBCJICZFRR-GYDKITGDSA-N. The full InChI is InChI=1S/C93H156N34O27/c1-48(2)72(126-71(136)44-109-77(140)64(41-68(99)133)124-83(146)60(30-20-38-108-93(104)105)120-85(148)62(122-76(139)54(97)45-128)39-52-21-8-6-9-22-52)88(151)111-43-70(135)114-65(46-129)78(141)110-42-69(134)112-49(3)74(137)115-55(25-12-15-33-94)80(143)117-57(27-14-17-35-96)84(147)127-73(51(5)131)89(152)125-66(47-130)87(150)123-63(40-53-23-10-7-11-24-53)86(149)119-59(29-19-37-107-92(102)103)81(144)118-58(28-18-36-106-91(100)101)79(142)113-50(4)75(138)116-56(26-13-16-34-95)82(145)121-61(90(153)154)31-32-67(98)132/h6-11,21-24,48-51,54-66,72-73,128-131H,12-20,25-47,94-97H2,1-5H3,(H2,98,132)(H2,99,133)(H,109,140)(H,110,141)(H,111,151)(H,112,134)(H,113,142)(H,114,135)(H,115,137)(H,116,138)(H,117,143)(H,118,144)(H,119,149)(H,120,148)(H,121,145)(H,122,139)(H,123,150)(H,124,146)(H,125,152)(H,126,136)(H,127,147)(H,153,154)(H4,100,101,106)(H4,102,103,107)(H4,104,105,108)/t49-,50-,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-5-hydroxy-5-iminopentanoic acid?
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-5-hydroxy-5-iminopentanoic acid has a molecular weight of 2182.48 g/mol, XLogP of 2.43, 77 rotatable bonds, 41 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-5-hydroxy-5-iminopentanoic acid is sourced from PubChem (CID 175647745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).