(3S)-3-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanoylamino]-4-(2-carboxyethylamino)-4-oxobutanoic acid

C33H50N6O10 — CID 71036240

About (3S)-3-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanoylamino]-4-(2-carboxyethylamino)-4-oxobutanoic acid

(3S)-3-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanoylamino]-4-(2-carboxyethylamino)-4-oxobutanoic acid (PubChem CID 71036240) has the molecular formula C33H50N6O10 and a molecular weight of 690.80 g/mol. Its IUPAC name is (3S)-3-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanoylamino]-4-(2-carboxyethylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanoylamino]-4-(2-carboxyethylamino)-4-oxobutanoic acid
• PubChem CID: 71036240
• Molecular Formula: C33H50N6O10
• Molecular Weight: 690.80 g/mol
• Exact Mass: 690.36
• IUPAC Name: (3S)-3-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanoylamino]-4-(2-carboxyethylamino)-4-oxobutanoic acid
• SMILES: CCC(NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)CC)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCCC(=O)O
• InChI: InChI=1S/C33H50N6O10/c1-7-19(5)28(35-20(6)40)33(49)38-23(16-21-12-10-9-11-13-21)31(47)39-27(18(3)4)32(48)36-22(8-2)30(46)37-24(17-26(43)44)29(45)34-15-14-25(41)42/h9-13,18-19,22-24,27-28H,7-8,14-17H2,1-6H3,(H,34,45)(H,35,40)(H,36,48)(H,37,46)(H,38,49)(H,39,47)(H,41,42)(H,43,44)/t19?,22?,23-,24-,27-,28-/m0/s1
• InChIKey: MIIIZTLNTOEDRP-YXLABQPWSA-N
• XLogP: -0.15
• TPSA: 249.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.80
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanoylamino]-4-(2-carboxyethylamino)-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanoylamino]-4-(2-carboxyethylamino)-4-oxobutanoic acid (CID 71036240) is (3S)-3-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanoylamino]-4-(2-carboxyethylamino)-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanoylamino]-4-(2-carboxyethylamino)-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanoylamino]-4-(2-carboxyethylamino)-4-oxobutanoic acid is CCC(NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)CC)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCCC(=O)O.

What is the InChIKey of (3S)-3-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanoylamino]-4-(2-carboxyethylamino)-4-oxobutanoic acid?

The InChIKey is MIIIZTLNTOEDRP-YXLABQPWSA-N. The full InChI is InChI=1S/C33H50N6O10/c1-7-19(5)28(35-20(6)40)33(49)38-23(16-21-12-10-9-11-13-21)31(47)39-27(18(3)4)32(48)36-22(8-2)30(46)37-24(17-26(43)44)29(45)34-15-14-25(41)42/h9-13,18-19,22-24,27-28H,7-8,14-17H2,1-6H3,(H,34,45)(H,35,40)(H,36,48)(H,37,46)(H,38,49)(H,39,47)(H,41,42)(H,43,44)/t19?,22?,23-,24-,27-,28-/m0/s1.

What are the key properties of (3S)-3-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanoylamino]-4-(2-carboxyethylamino)-4-oxobutanoic acid?

(3S)-3-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanoylamino]-4-(2-carboxyethylamino)-4-oxobutanoic acid has a molecular weight of 690.80 g/mol, XLogP of -0.15, 21 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanoylamino]-4-(2-carboxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 71036240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).