(2S,5R)-N-[(4S)-8-amino-7-(1H-indol-3-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)octanamide

C32H52N6O3 — CID 58071118

About (2S,5R)-N-[(4S)-8-amino-7-(1H-indol-3-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)octanamide

(2S,5R)-N-[(4S)-8-amino-7-(1H-indol-3-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)octanamide (PubChem CID 58071118) has the molecular formula C32H52N6O3 and a molecular weight of 568.81 g/mol. Its IUPAC name is (2S,5R)-N-[(4S)-8-amino-7-(1H-indol-3-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)octanamide.

Molecular Properties

• Compound Name: (2S,5R)-N-[(4S)-8-amino-7-(1H-indol-3-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)octanamide
• PubChem CID: 58071118
• Molecular Formula: C32H52N6O3
• Molecular Weight: 568.81 g/mol
• Exact Mass: 568.41
• IUPAC Name: (2S,5R)-N-[(4S)-8-amino-7-(1H-indol-3-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)octanamide
• SMILES: CC(C)C[C@H](CC[C@@H](C)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)CC(Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C32H52N6O3/c1-20(2)15-23(13-12-22(5)9-8-14-36-32(34)35)31(41)38-28(16-21(3)4)29(39)18-24(30(33)40)17-25-19-37-27-11-7-6-10-26(25)27/h6-7,10-11,19-24,28,37H,8-9,12-18H2,1-5H3,(H2,33,40)(H,38,41)(H4,34,35,36)/t22-,23-,24?,28-/m0/s1
• InChIKey: GCUJGDWWFWNUQC-NIKPOWFPSA-N
• XLogP: 4.43
• TPSA: 169.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.81
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

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,5R)-N-[(4S)-8-amino-7-(1H-indol-3-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)octanamide?

The IUPAC name of (2S,5R)-N-[(4S)-8-amino-7-(1H-indol-3-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)octanamide (CID 58071118) is (2S,5R)-N-[(4S)-8-amino-7-(1H-indol-3-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)octanamide.

What is the SMILES notation for (2S,5R)-N-[(4S)-8-amino-7-(1H-indol-3-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)octanamide?

The canonical SMILES for (2S,5R)-N-[(4S)-8-amino-7-(1H-indol-3-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)octanamide is CC(C)C[C@H](CC[C@@H](C)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)CC(Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of (2S,5R)-N-[(4S)-8-amino-7-(1H-indol-3-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)octanamide?

The InChIKey is GCUJGDWWFWNUQC-NIKPOWFPSA-N. The full InChI is InChI=1S/C32H52N6O3/c1-20(2)15-23(13-12-22(5)9-8-14-36-32(34)35)31(41)38-28(16-21(3)4)29(39)18-24(30(33)40)17-25-19-37-27-11-7-6-10-26(25)27/h6-7,10-11,19-24,28,37H,8-9,12-18H2,1-5H3,(H2,33,40)(H,38,41)(H4,34,35,36)/t22-,23-,24?,28-/m0/s1.

What are the key properties of (2S,5R)-N-[(4S)-8-amino-7-(1H-indol-3-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)octanamide?

(2S,5R)-N-[(4S)-8-amino-7-(1H-indol-3-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)octanamide has a molecular weight of 568.81 g/mol, XLogP of 4.43, 19 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-N-[(4S)-8-amino-7-(1H-indol-3-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)octanamide is sourced from PubChem (CID 58071118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).