(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid

C54H88N16O13 — CID 10464007

About (2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid

(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 10464007) has the molecular formula C54H88N16O13 and a molecular weight of 1169.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid
• PubChem CID: 10464007
• Molecular Formula: C54H88N16O13
• Molecular Weight: 1169.40 g/mol
• Exact Mass: 1168.67
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid
• SMILES: CCC(C)[C@H](NC(=O)CN(CCN)C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)O
• InChI: InChI=1S/C54H88N16O13/c1-6-30(2)43(51(80)66-40(53(82)83)24-35-16-11-8-12-17-35)67-41(73)28-70(23-21-55)42(74)27-61-50(79)44(32(4)71)69-52(81)45(33(5)72)68-49(78)39(25-36-26-59-29-62-36)65-48(77)38(20-19-34-14-9-7-10-15-34)64-46(75)31(3)63-47(76)37(56)18-13-22-60-54(57)58/h7,9-10,14-15,26,29-33,35,37-40,43-45,71-72H,6,8,11-13,16-25,27-28,55-56H2,1-5H3,(H,59,62)(H,61,79)(H,63,76)(H,64,75)(H,65,77)(H,66,80)(H,67,73)(H,68,78)(H,69,81)(H,82,83)(H4,57,58,60)/t30?,31-,32+,33+,37-,38-,39-,40-,43-,44-,45-/m0/s1
• InChIKey: NGWRESIYIYZYRE-YQLQFRMBSA-N
• XLogP: -3.85
• TPSA: 475.99 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.40
LogP ≤ 5	-3.85
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid (CID 10464007) is (2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid is CCC(C)[C@H](NC(=O)CN(CCN)C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid?

The InChIKey is NGWRESIYIYZYRE-YQLQFRMBSA-N. The full InChI is InChI=1S/C54H88N16O13/c1-6-30(2)43(51(80)66-40(53(82)83)24-35-16-11-8-12-17-35)67-41(73)28-70(23-21-55)42(74)27-61-50(79)44(32(4)71)69-52(81)45(33(5)72)68-49(78)39(25-36-26-59-29-62-36)65-48(77)38(20-19-34-14-9-7-10-15-34)64-46(75)31(3)63-47(76)37(56)18-13-22-60-54(57)58/h7,9-10,14-15,26,29-33,35,37-40,43-45,71-72H,6,8,11-13,16-25,27-28,55-56H2,1-5H3,(H,59,62)(H,61,79)(H,63,76)(H,64,75)(H,65,77)(H,66,80)(H,67,73)(H,68,78)(H,69,81)(H,82,83)(H4,57,58,60)/t30?,31-,32+,33+,37-,38-,39-,40-,43-,44-,45-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid?

(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 1169.40 g/mol, XLogP of -3.85, 36 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 10464007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).