(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid

C47H69N15O11 — CID 10191692

About (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 10191692) has the molecular formula C47H69N15O11 and a molecular weight of 1020.16 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid
• PubChem CID: 10191692
• Molecular Formula: C47H69N15O11
• Molecular Weight: 1020.16 g/mol
• Exact Mass: 1019.53
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C47H69N15O11/c1-26(2)20-36(45(72)73)59-38(64)25-57-42(69)35(22-28-23-55-31-14-7-6-12-29(28)31)62-43(70)32(15-9-19-54-47(51)52)60-44(71)33(16-17-39(65)66)58-37(63)24-56-41(68)34(21-27-10-4-3-5-11-27)61-40(67)30(48)13-8-18-53-46(49)50/h3-7,10-12,14,23,26,30,32-36,55H,8-9,13,15-22,24-25,48H2,1-2H3,(H,56,68)(H,57,69)(H,58,63)(H,59,64)(H,60,71)(H,61,67)(H,62,70)(H,65,66)(H,72,73)(H4,49,50,53)(H4,51,52,54)/t30-,32-,33-,34-,35-,36-/m0/s1
• InChIKey: GSIYGJNKVRXNMZ-VCAFKBFISA-N
• XLogP: -2.96
• TPSA: 448.91 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.16
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	12

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-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 10191692) is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

The InChIKey is GSIYGJNKVRXNMZ-VCAFKBFISA-N. The full InChI is InChI=1S/C47H69N15O11/c1-26(2)20-36(45(72)73)59-38(64)25-57-42(69)35(22-28-23-55-31-14-7-6-12-29(28)31)62-43(70)32(15-9-19-54-47(51)52)60-44(71)33(16-17-39(65)66)58-37(63)24-56-41(68)34(21-27-10-4-3-5-11-27)61-40(67)30(48)13-8-18-53-46(49)50/h3-7,10-12,14,23,26,30,32-36,55H,8-9,13,15-22,24-25,48H2,1-2H3,(H,56,68)(H,57,69)(H,58,63)(H,59,64)(H,60,71)(H,61,67)(H,62,70)(H,65,66)(H,72,73)(H4,49,50,53)(H4,51,52,54)/t30-,32-,33-,34-,35-,36-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 1020.16 g/mol, XLogP of -2.96, 32 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10191692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).