(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide

C41H63N5O6 — CID 73055375

About (2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide

(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide (PubChem CID 73055375) has the molecular formula C41H63N5O6 and a molecular weight of 721.98 g/mol. Its IUPAC name is (2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide
• PubChem CID: 73055375
• Molecular Formula: C41H63N5O6
• Molecular Weight: 721.98 g/mol
• Exact Mass: 721.48
• IUPAC Name: (2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide
• SMILES: CCC(CC)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1)C(C)C)[C@@H](C)CC
• InChI: InChI=1S/C41H63N5O6/c1-9-28(8)38(41(52)42-31(10-2)11-3)45-36(49)25-34(47)32(23-29-18-14-12-15-19-29)44-40(51)37(27(6)7)46-39(50)33(22-26(4)5)43-35(48)24-30-20-16-13-17-21-30/h12-21,26-28,31-34,37-38,47H,9-11,22-25H2,1-8H3,(H,42,52)(H,43,48)(H,44,51)(H,45,49)(H,46,50)/t28-,32-,33-,34-,37-,38-/m0/s1
• InChIKey: GYNGJKIHRJZVAS-FUUQICIBSA-N
• XLogP: 4.22
• TPSA: 165.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.98
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide?

The IUPAC name of (2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide (CID 73055375) is (2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide.

What is the SMILES notation for (2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide?

The canonical SMILES for (2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide is CCC(CC)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1)C(C)C)[C@@H](C)CC.

What is the InChIKey of (2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide?

The InChIKey is GYNGJKIHRJZVAS-FUUQICIBSA-N. The full InChI is InChI=1S/C41H63N5O6/c1-9-28(8)38(41(52)42-31(10-2)11-3)45-36(49)25-34(47)32(23-29-18-14-12-15-19-29)44-40(51)37(27(6)7)46-39(50)33(22-26(4)5)43-35(48)24-30-20-16-13-17-21-30/h12-21,26-28,31-34,37-38,47H,9-11,22-25H2,1-8H3,(H,42,52)(H,43,48)(H,44,51)(H,45,49)(H,46,50)/t28-,32-,33-,34-,37-,38-/m0/s1.

What are the key properties of (2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide?

(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide has a molecular weight of 721.98 g/mol, XLogP of 4.22, 22 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide is sourced from PubChem (CID 73055375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).