(2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[(3R)-1-[(2R)-1-[[(2S)-1-hydrazinyl-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide

C41H58N10O7S — CID 23281427

About (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[(3R)-1-[(2R)-1-[[(2S)-1-hydrazinyl-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide

(2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[(3R)-1-[(2R)-1-[[(2S)-1-hydrazinyl-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide (PubChem CID 23281427) has the molecular formula C41H58N10O7S and a molecular weight of 835.04 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[(3R)-1-[(2R)-1-[[(2S)-1-hydrazinyl-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[(3R)-1-[(2R)-1-[[(2S)-1-hydrazinyl-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
• PubChem CID: 23281427
• Molecular Formula: C41H58N10O7S
• Molecular Weight: 835.04 g/mol
• Exact Mass: 834.42
• IUPAC Name: (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[(3R)-1-[(2R)-1-[[(2S)-1-hydrazinyl-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
• SMILES: CSCC[C@H](NC(=O)[C@@H](CC(C)C)N1CC[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCC(N)=O)C1=O)C(=O)NN
• InChI: InChI=1S/C41H58N10O7S/c1-24(2)20-34(39(56)46-30(17-19-59-4)37(54)49-44)51-18-16-31(41(51)58)47-38(55)33(21-25-10-6-5-7-11-25)50(3)40(57)32(48-36(53)28(42)14-15-35(43)52)22-26-23-45-29-13-9-8-12-27(26)29/h5-13,23-24,28,30-34,45H,14-22,42,44H2,1-4H3,(H2,43,52)(H,46,56)(H,47,55)(H,48,53)(H,49,54)/t28-,30-,31+,32+,33-,34+/m0/s1
• InChIKey: GZIAPZIVKAPJAT-OWKWZZCGSA-N
• XLogP: 0.22
• TPSA: 267.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.04
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[(3R)-1-[(2R)-1-[[(2S)-1-hydrazinyl-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[(3R)-1-[(2R)-1-[[(2S)-1-hydrazinyl-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide (CID 23281427) is (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[(3R)-1-[(2R)-1-[[(2S)-1-hydrazinyl-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[(3R)-1-[(2R)-1-[[(2S)-1-hydrazinyl-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[(3R)-1-[(2R)-1-[[(2S)-1-hydrazinyl-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide is CSCC[C@H](NC(=O)[C@@H](CC(C)C)N1CC[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCC(N)=O)C1=O)C(=O)NN.

What is the InChIKey of (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[(3R)-1-[(2R)-1-[[(2S)-1-hydrazinyl-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide?

The InChIKey is GZIAPZIVKAPJAT-OWKWZZCGSA-N. The full InChI is InChI=1S/C41H58N10O7S/c1-24(2)20-34(39(56)46-30(17-19-59-4)37(54)49-44)51-18-16-31(41(51)58)47-38(55)33(21-25-10-6-5-7-11-25)50(3)40(57)32(48-36(53)28(42)14-15-35(43)52)22-26-23-45-29-13-9-8-12-27(26)29/h5-13,23-24,28,30-34,45H,14-22,42,44H2,1-4H3,(H2,43,52)(H,46,56)(H,47,55)(H,48,53)(H,49,54)/t28-,30-,31+,32+,33-,34+/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[(3R)-1-[(2R)-1-[[(2S)-1-hydrazinyl-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide?

(2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[(3R)-1-[(2R)-1-[[(2S)-1-hydrazinyl-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide has a molecular weight of 835.04 g/mol, XLogP of 0.22, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[(3R)-1-[(2R)-1-[[(2S)-1-hydrazinyl-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide is sourced from PubChem (CID 23281427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).