2-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(3S)-1-[[2-amino-3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,18S)-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-2-(1-hydroxyethyl)-3,8,12,19-tetraoxo-1,4,9,13-tetrazacyclononadec-18-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hydrazinyl]-5-carbamimidamidopentanoic acid

C97H178N44O23S2 — CID 88873466

IUPAC2-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(3S)-1-[[2-amino-3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,18S)-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-2-(1-hydroxyethyl)-3,8,12,19-tetraoxo-1,4,9,13-tetrazacyclononadec-18-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hydrazinyl]-5-carbamimidamidopentanoic acid
SMILES[H]/N=C(\N)NCCCC(NNC(CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)CNC(=O)C(N)CSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CN[C@@H](CCCCN)C(=O)N[C@H]1CCCCNC(=O)CCNC(=O)CC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C(C)O)NC1=O)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C97H178N44O23S2/c1-51(2)74(90(163)164)138-85(157)66-31-32-72(146)118-44-33-73(147)117-36-9-6-19-61(84(156)139-75(52(3)142)88(160)136-66)131-78(150)59(17-4-7-34-98)126-47-54(45-53-27-29-55(143)30-28-53)128-87(159)69(46-71(102)145)137-83(155)60(18-5-8-35-99)130-77(149)57(101)50-166-165-49-56(100)76(148)127-48-70(144)58(20-10-37-119-91(103)104)129-79(151)62(21-11-38-120-92(105)106)132-80(152)63(22-12-39-121-93(107)108)133-81(153)64(23-13-40-122-94(109)110)134-82(154)65(24-14-41-123-95(111)112)135-86(158)67(25-15-42-124-96(113)114)140-141-68(89(161)162)26-16-43-125-97(115)116/h27-30,51-52,54,56-69,74-75,126,140-143H,4-26,31-50,98-101H2,1-3H3,(H2,102,145)(H,117,147)(H,118,146)(H,127,148)(H,128,159)(H,129,151)(H,130,149)(H,131,150)(H,132,152)(H,133,153)(H,134,154)(H,135,158)(H,136,160)(H,137,155)(H,138,157)(H,139,156)(H,161,162)(H,163,164)(H4,103,104,119)(H4,105,106,120)(H4,107,108,121)(H4,109,110,122)(H4,111,112,123)(H4,113,114,124)(H4,115,116,125)/t52?,54-,56?,57-,58-,59-,60-,61-,62?,63-,64?,65-,66-,67?,68?,69-,74-,75-/m0/s1
InChIKeyIKAPZHKGWKVNCJ-BNZDWJJLSA-N
MW2392.91 g/mol
LogP-13.97
Rot. Bonds79

About 2-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(3S)-1-[[2-amino-3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,18S)-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-2-(1-hydroxyethyl)-3,8,12,19-tetraoxo-1,4,9,13-tetrazacyclononadec-18-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hydrazinyl]-5-carbamimidamidopentanoic acid

2-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(3S)-1-[[2-amino-3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,18S)-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-2-(1-hydroxyethyl)-3,8,12,19-tetraoxo-1,4,9,13-tetrazacyclononadec-18-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hydrazinyl]-5-carbamimidamidopentanoic acid (PubChem CID 88873466) has the molecular formula C97H178N44O23S2 and a molecular weight of 2392.91 g/mol. Its IUPAC name is 2-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(3S)-1-[[2-amino-3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,18S)-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-2-(1-hydroxyethyl)-3,8,12,19-tetraoxo-1,4,9,13-tetrazacyclononadec-18-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hydrazinyl]-5-carbamimidamidopentanoic acid.

Molecular Properties

Compound Name2-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(3S)-1-[[2-amino-3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,18S)-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-2-(1-hydroxyethyl)-3,8,12,19-tetraoxo-1,4,9,13-tetrazacyclononadec-18-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hydrazinyl]-5-carbamimidamidopentanoic acid
PubChem CID88873466
Molecular FormulaC97H178N44O23S2
Molecular Weight2392.91 g/mol
Exact Mass2391.36
IUPAC Name2-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(3S)-1-[[2-amino-3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,18S)-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-2-(1-hydroxyethyl)-3,8,12,19-tetraoxo-1,4,9,13-tetrazacyclononadec-18-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hydrazinyl]-5-carbamimidamidopentanoic acid
SMILES[H]/N=C(\N)NCCCC(NNC(CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)CNC(=O)C(N)CSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CN[C@@H](CCCCN)C(=O)N[C@H]1CCCCNC(=O)CCNC(=O)CC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C(C)O)NC1=O)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C97H178N44O23S2/c1-51(2)74(90(163)164)138-85(157)66-31-32-72(146)118-44-33-73(147)117-36-9-6-19-61(84(156)139-75(52(3)142)88(160)136-66)131-78(150)59(17-4-7-34-98)126-47-54(45-53-27-29-55(143)30-28-53)128-87(159)69(46-71(102)145)137-83(155)60(18-5-8-35-99)130-77(149)57(101)50-166-165-49-56(100)76(148)127-48-70(144)58(20-10-37-119-91(103)104)129-79(151)62(21-11-38-120-92(105)106)132-80(152)63(22-12-39-121-93(107)108)133-81(153)64(23-13-40-122-94(109)110)134-82(154)65(24-14-41-123-95(111)112)135-86(158)67(25-15-42-124-96(113)114)140-141-68(89(161)162)26-16-43-125-97(115)116/h27-30,51-52,54,56-69,74-75,126,140-143H,4-26,31-50,98-101H2,1-3H3,(H2,102,145)(H,117,147)(H,118,146)(H,127,148)(H,128,159)(H,129,151)(H,130,149)(H,131,150)(H,132,152)(H,133,153)(H,134,154)(H,135,158)(H,136,160)(H,137,155)(H,138,157)(H,139,156)(H,161,162)(H,163,164)(H4,103,104,119)(H4,105,106,120)(H4,107,108,121)(H4,109,110,122)(H4,111,112,123)(H4,113,114,124)(H4,115,116,125)/t52?,54-,56?,57-,58-,59-,60-,61-,62?,63-,64?,65-,66-,67?,68?,69-,74-,75-/m0/s1
InChIKeyIKAPZHKGWKVNCJ-BNZDWJJLSA-N
XLogP-13.97
TPSA1185.19 Ų
H-Bond Donors48
H-Bond Acceptors37
Rotatable Bonds79
Heavy Atoms166
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002392.91
LogP ≤ 5-13.97
H-Bond Donors ≤ 548
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(3S)-1-[[2-amino-3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,18S)-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-2-(1-hydroxyethyl)-3,8,12,19-tetraoxo-1,4,9,13-tetrazacyclononadec-18-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hydrazinyl]-5-carbamimidamidopentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(3S)-1-[[2-amino-3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,18S)-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-2-(1-hydroxyethyl)-3,8,12,19-tetraoxo-1,4,9,13-tetrazacyclononadec-18-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hydrazinyl]-5-carbamimidamidopentanoic acid?
The IUPAC name of 2-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(3S)-1-[[2-amino-3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,18S)-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-2-(1-hydroxyethyl)-3,8,12,19-tetraoxo-1,4,9,13-tetrazacyclononadec-18-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hydrazinyl]-5-carbamimidamidopentanoic acid (CID 88873466) is 2-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(3S)-1-[[2-amino-3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,18S)-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-2-(1-hydroxyethyl)-3,8,12,19-tetraoxo-1,4,9,13-tetrazacyclononadec-18-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hydrazinyl]-5-carbamimidamidopentanoic acid.
What is the SMILES notation for 2-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(3S)-1-[[2-amino-3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,18S)-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-2-(1-hydroxyethyl)-3,8,12,19-tetraoxo-1,4,9,13-tetrazacyclononadec-18-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hydrazinyl]-5-carbamimidamidopentanoic acid?
The canonical SMILES for 2-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(3S)-1-[[2-amino-3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,18S)-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-2-(1-hydroxyethyl)-3,8,12,19-tetraoxo-1,4,9,13-tetrazacyclononadec-18-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hydrazinyl]-5-carbamimidamidopentanoic acid is [H]/N=C(\N)NCCCC(NNC(CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)CNC(=O)C(N)CSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CN[C@@H](CCCCN)C(=O)N[C@H]1CCCCNC(=O)CCNC(=O)CC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C(C)O)NC1=O)Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(3S)-1-[[2-amino-3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,18S)-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-2-(1-hydroxyethyl)-3,8,12,19-tetraoxo-1,4,9,13-tetrazacyclononadec-18-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hydrazinyl]-5-carbamimidamidopentanoic acid?
The InChIKey is IKAPZHKGWKVNCJ-BNZDWJJLSA-N. The full InChI is InChI=1S/C97H178N44O23S2/c1-51(2)74(90(163)164)138-85(157)66-31-32-72(146)118-44-33-73(147)117-36-9-6-19-61(84(156)139-75(52(3)142)88(160)136-66)131-78(150)59(17-4-7-34-98)126-47-54(45-53-27-29-55(143)30-28-53)128-87(159)69(46-71(102)145)137-83(155)60(18-5-8-35-99)130-77(149)57(101)50-166-165-49-56(100)76(148)127-48-70(144)58(20-10-37-119-91(103)104)129-79(151)62(21-11-38-120-92(105)106)132-80(152)63(22-12-39-121-93(107)108)133-81(153)64(23-13-40-122-94(109)110)134-82(154)65(24-14-41-123-95(111)112)135-86(158)67(25-15-42-124-96(113)114)140-141-68(89(161)162)26-16-43-125-97(115)116/h27-30,51-52,54,56-69,74-75,126,140-143H,4-26,31-50,98-101H2,1-3H3,(H2,102,145)(H,117,147)(H,118,146)(H,127,148)(H,128,159)(H,129,151)(H,130,149)(H,131,150)(H,132,152)(H,133,153)(H,134,154)(H,135,158)(H,136,160)(H,137,155)(H,138,157)(H,139,156)(H,161,162)(H,163,164)(H4,103,104,119)(H4,105,106,120)(H4,107,108,121)(H4,109,110,122)(H4,111,112,123)(H4,113,114,124)(H4,115,116,125)/t52?,54-,56?,57-,58-,59-,60-,61-,62?,63-,64?,65-,66-,67?,68?,69-,74-,75-/m0/s1.
What are the key properties of 2-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(3S)-1-[[2-amino-3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,18S)-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-2-(1-hydroxyethyl)-3,8,12,19-tetraoxo-1,4,9,13-tetrazacyclononadec-18-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hydrazinyl]-5-carbamimidamidopentanoic acid?
2-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(3S)-1-[[2-amino-3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,18S)-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-2-(1-hydroxyethyl)-3,8,12,19-tetraoxo-1,4,9,13-tetrazacyclononadec-18-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hydrazinyl]-5-carbamimidamidopentanoic acid has a molecular weight of 2392.91 g/mol, XLogP of -13.97, 79 rotatable bonds, 48 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(3S)-1-[[2-amino-3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,18S)-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-2-(1-hydroxyethyl)-3,8,12,19-tetraoxo-1,4,9,13-tetrazacyclononadec-18-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hydrazinyl]-5-carbamimidamidopentanoic acid is sourced from PubChem (CID 88873466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).