N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octanamide

C31H51N11O4 — CID 162664770

About N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octanamide

N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octanamide (PubChem CID 162664770) has the molecular formula C31H51N11O4 and a molecular weight of 641.82 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octanamide
• PubChem CID: 162664770
• Molecular Formula: C31H51N11O4
• Molecular Weight: 641.82 g/mol
• Exact Mass: 641.41
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octanamide
• SMILES: CCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C31H51N11O4/c1-2-3-4-5-6-15-26(43)40-24(14-10-17-38-31(35)36)28(45)42-25(18-20-19-39-22-12-8-7-11-21(20)22)29(46)41-23(27(32)44)13-9-16-37-30(33)34/h7-8,11-12,19,23-25,39H,2-6,9-10,13-18H2,1H3,(H2,32,44)(H,40,43)(H,41,46)(H,42,45)(H4,33,34,37)(H4,35,36,38)/t23-,24-,25-/m0/s1
• InChIKey: UBNNXKXWUROKRU-SDHOMARFSA-N
• XLogP: 0.12
• TPSA: 274.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.82
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	6

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 N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octanamide (CID 162664770) is N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octanamide is CCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octanamide?

The InChIKey is UBNNXKXWUROKRU-SDHOMARFSA-N. The full InChI is InChI=1S/C31H51N11O4/c1-2-3-4-5-6-15-26(43)40-24(14-10-17-38-31(35)36)28(45)42-25(18-20-19-39-22-12-8-7-11-21(20)22)29(46)41-23(27(32)44)13-9-16-37-30(33)34/h7-8,11-12,19,23-25,39H,2-6,9-10,13-18H2,1H3,(H2,32,44)(H,40,43)(H,41,46)(H,42,45)(H4,33,34,37)(H4,35,36,38)/t23-,24-,25-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octanamide?

N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octanamide has a molecular weight of 641.82 g/mol, XLogP of 0.12, 22 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octanamide is sourced from PubChem (CID 162664770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).