(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide

C33H52N6O5S2 — CID 10055305

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide (PubChem CID 10055305) has the molecular formula C33H52N6O5S2 and a molecular weight of 676.95 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide
• PubChem CID: 10055305
• Molecular Formula: C33H52N6O5S2
• Molecular Weight: 676.95 g/mol
• Exact Mass: 676.34
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide
• SMILES: CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C
• InChI: InChI=1S/C33H52N6O5S2/c1-20(2)15-23(19-40)36-32(43)28(16-21(3)4)38-33(44)29(17-22-18-35-26-10-8-7-9-24(22)26)39-31(42)27(12-14-46-6)37-30(41)25(34)11-13-45-5/h7-10,18-21,23,25,27-29,35H,11-17,34H2,1-6H3,(H,36,43)(H,37,41)(H,38,44)(H,39,42)/t23-,25-,27-,28-,29-/m0/s1
• InChIKey: IASOGJUNSZJKTG-MISPCEAFSA-N
• XLogP: 2.77
• TPSA: 175.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.95
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide (CID 10055305) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide is CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide?

The InChIKey is IASOGJUNSZJKTG-MISPCEAFSA-N. The full InChI is InChI=1S/C33H52N6O5S2/c1-20(2)15-23(19-40)36-32(43)28(16-21(3)4)38-33(44)29(17-22-18-35-26-10-8-7-9-24(22)26)39-31(42)27(12-14-46-6)37-30(41)25(34)11-13-45-5/h7-10,18-21,23,25,27-29,35H,11-17,34H2,1-6H3,(H,36,43)(H,37,41)(H,38,44)(H,39,42)/t23-,25-,27-,28-,29-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide has a molecular weight of 676.95 g/mol, XLogP of 2.77, 21 rotatable bonds, 6 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-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide is sourced from PubChem (CID 10055305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).