(3S)-3-amino-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[1-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C27H44N6O11S — CID 155157027

About (3S)-3-amino-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[1-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[1-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 155157027) has the molecular formula C27H44N6O11S and a molecular weight of 660.75 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[1-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[1-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 155157027
• Molecular Formula: C27H44N6O11S
• Molecular Weight: 660.75 g/mol
• Exact Mass: 660.28
• IUPAC Name: (3S)-3-amino-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[1-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)NC(C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
• InChI: InChI=1S/C27H44N6O11S/c1-5-13(4)21(32-23(39)15(10-19(36)37)29-22(38)14(28)9-18(34)35)25(41)31-20(12(2)3)26(42)33-8-6-7-17(33)24(40)30-16(11-45)27(43)44/h12-17,20-21,45H,5-11,28H2,1-4H3,(H,29,38)(H,30,40)(H,31,41)(H,32,39)(H,34,35)(H,36,37)(H,43,44)/t13-,14-,15-,16-,17-,20?,21-/m0/s1
• InChIKey: MCKZLTPEGNGXFT-ROEDFTMMSA-N
• XLogP: -2.09
• TPSA: 274.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.75
LogP ≤ 5	-2.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[1-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[1-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 155157027) is (3S)-3-amino-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[1-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[1-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[1-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)NC(C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C.

What is the InChIKey of (3S)-3-amino-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[1-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is MCKZLTPEGNGXFT-ROEDFTMMSA-N. The full InChI is InChI=1S/C27H44N6O11S/c1-5-13(4)21(32-23(39)15(10-19(36)37)29-22(38)14(28)9-18(34)35)25(41)31-20(12(2)3)26(42)33-8-6-7-17(33)24(40)30-16(11-45)27(43)44/h12-17,20-21,45H,5-11,28H2,1-4H3,(H,29,38)(H,30,40)(H,31,41)(H,32,39)(H,34,35)(H,36,37)(H,43,44)/t13-,14-,15-,16-,17-,20?,21-/m0/s1.

What are the key properties of (3S)-3-amino-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[1-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-amino-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[1-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 660.75 g/mol, XLogP of -2.09, 18 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[1-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 155157027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).