(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,3-diphenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoic acid

C53H62N12O6 — CID 175792766

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,3-diphenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,3-diphenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoic acid (PubChem CID 175792766) has the molecular formula C53H62N12O6 and a molecular weight of 963.16 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,3-diphenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,3-diphenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoic acid
• PubChem CID: 175792766
• Molecular Formula: C53H62N12O6
• Molecular Weight: 963.16 g/mol
• Exact Mass: 962.49
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,3-diphenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C53H62N12O6/c54-39(26-15-29-59-52(55)56)47(66)62-41(28-16-30-60-53(57)58)48(67)64-45(43(33-17-5-1-6-18-33)34-19-7-2-8-20-34)50(69)63-42(31-37-32-61-40-27-14-13-25-38(37)40)49(68)65-46(51(70)71)44(35-21-9-3-10-22-35)36-23-11-4-12-24-36/h1-14,17-25,27,32,39,41-46,61H,15-16,26,28-31,54H2,(H,62,66)(H,63,69)(H,64,67)(H,65,68)(H,70,71)(H4,55,56,59)(H4,57,58,60)/t39-,41-,42-,45-,46-/m0/s1
• InChIKey: AXBVRMZWKMHGPR-KNVXUOSVSA-N
• XLogP: 2.83
• TPSA: 324.31 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.16
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	8

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-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,3-diphenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,3-diphenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoic acid (CID 175792766) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,3-diphenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,3-diphenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,3-diphenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoic acid is NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,3-diphenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoic acid?

The InChIKey is AXBVRMZWKMHGPR-KNVXUOSVSA-N. The full InChI is InChI=1S/C53H62N12O6/c54-39(26-15-29-59-52(55)56)47(66)62-41(28-16-30-60-53(57)58)48(67)64-45(43(33-17-5-1-6-18-33)34-19-7-2-8-20-34)50(69)63-42(31-37-32-61-40-27-14-13-25-38(37)40)49(68)65-46(51(70)71)44(35-21-9-3-10-22-35)36-23-11-4-12-24-36/h1-14,17-25,27,32,39,41-46,61H,15-16,26,28-31,54H2,(H,62,66)(H,63,69)(H,64,67)(H,65,68)(H,70,71)(H4,55,56,59)(H4,57,58,60)/t39-,41-,42-,45-,46-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,3-diphenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,3-diphenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoic acid has a molecular weight of 963.16 g/mol, XLogP of 2.83, 25 rotatable bonds, 11 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,3-diphenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoic acid is sourced from PubChem (CID 175792766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).