(3S)-4-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

C39H55N5O9 — CID 173301654

About (3S)-4-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

(3S)-4-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 173301654) has the molecular formula C39H55N5O9 and a molecular weight of 737.90 g/mol. Its IUPAC name is (3S)-4-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
• PubChem CID: 173301654
• Molecular Formula: C39H55N5O9
• Molecular Weight: 737.90 g/mol
• Exact Mass: 737.40
• IUPAC Name: (3S)-4-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
• SMILES: Cc1ccccc1C[C@H](NC(=O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(C)C)C(C)(C)C
• InChI: InChI=1S/C39H55N5O9/c1-23(2)18-28(21-45)40-37(51)33(39(6,7)8)44-35(49)29(19-27-17-13-12-14-25(27)5)41-36(50)32(24(3)4)43-34(48)30(20-31(46)47)42-38(52)53-22-26-15-10-9-11-16-26/h9-17,21,23-24,28-30,32-33H,18-20,22H2,1-8H3,(H,40,51)(H,41,50)(H,42,52)(H,43,48)(H,44,49)(H,46,47)/t28-,29-,30-,32+,33+/m0/s1
• InChIKey: CDSMRDXKEUBTDG-AYJHKEKYSA-N
• XLogP: 3.19
• TPSA: 209.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.90
LogP ≤ 5	3.19
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 (3S)-4-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?

The IUPAC name of (3S)-4-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (CID 173301654) is (3S)-4-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

What is the SMILES notation for (3S)-4-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?

The canonical SMILES for (3S)-4-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is Cc1ccccc1C[C@H](NC(=O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(C)C)C(C)(C)C.

What is the InChIKey of (3S)-4-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?

The InChIKey is CDSMRDXKEUBTDG-AYJHKEKYSA-N. The full InChI is InChI=1S/C39H55N5O9/c1-23(2)18-28(21-45)40-37(51)33(39(6,7)8)44-35(49)29(19-27-17-13-12-14-25(27)5)41-36(50)32(24(3)4)43-34(48)30(20-31(46)47)42-38(52)53-22-26-15-10-9-11-16-26/h9-17,21,23-24,28-30,32-33H,18-20,22H2,1-8H3,(H,40,51)(H,41,50)(H,42,52)(H,43,48)(H,44,49)(H,46,47)/t28-,29-,30-,32+,33+/m0/s1.

What are the key properties of (3S)-4-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?

(3S)-4-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 737.90 g/mol, XLogP of 3.19, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 173301654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).