(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]pentanediamide

C37H59N15O9 — CID 175929859

About (2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]pentanediamide

(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]pentanediamide (PubChem CID 175929859) has the molecular formula C37H59N15O9 and a molecular weight of 857.97 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]pentanediamide
• PubChem CID: 175929859
• Molecular Formula: C37H59N15O9
• Molecular Weight: 857.97 g/mol
• Exact Mass: 857.46
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]pentanediamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
• InChI: InChI=1S/C37H59N15O9/c38-14-4-3-9-24(33(58)52-27(17-30(42)55)36(61)48-23(31(43)56)10-12-28(40)53)49-34(59)25(11-13-29(41)54)50-35(60)26(16-19-18-47-22-8-2-1-6-20(19)22)51-32(57)21(39)7-5-15-46-37(44)45/h1-2,6,8,18,21,23-27,47H,3-5,7,9-17,38-39H2,(H2,40,53)(H2,41,54)(H2,42,55)(H2,43,56)(H,48,61)(H,49,59)(H,50,60)(H,51,57)(H,52,58)(H4,44,45,46)/t21-,23-,24-,25-,26-,27-/m0/s1
• InChIKey: RHNRGVQCAIZUMN-BLECARSGSA-N
• XLogP: -5.46
• TPSA: 450.09 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.97
LogP ≤ 5	-5.46
H-Bond Donors ≤ 5	14
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-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]pentanediamide (CID 175929859) is (2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]pentanediamide is NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]pentanediamide?

The InChIKey is RHNRGVQCAIZUMN-BLECARSGSA-N. The full InChI is InChI=1S/C37H59N15O9/c38-14-4-3-9-24(33(58)52-27(17-30(42)55)36(61)48-23(31(43)56)10-12-28(40)53)49-34(59)25(11-13-29(41)54)50-35(60)26(16-19-18-47-22-8-2-1-6-20(19)22)51-32(57)21(39)7-5-15-46-37(44)45/h1-2,6,8,18,21,23-27,47H,3-5,7,9-17,38-39H2,(H2,40,53)(H2,41,54)(H2,42,55)(H2,43,56)(H,48,61)(H,49,59)(H,50,60)(H,51,57)(H,52,58)(H4,44,45,46)/t21-,23-,24-,25-,26-,27-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]pentanediamide?

(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]pentanediamide has a molecular weight of 857.97 g/mol, XLogP of -5.46, 29 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]pentanediamide is sourced from PubChem (CID 175929859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).