(3S)-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-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-oxo-3-(prop-1-en-2-ylamino)butanoic acid

C30H48N6O11S — CID 500558

About (3S)-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-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-oxo-3-(prop-1-en-2-ylamino)butanoic acid

(3S)-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-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-oxo-3-(prop-1-en-2-ylamino)butanoic acid (PubChem CID 500558) has the molecular formula C30H48N6O11S and a molecular weight of 700.81 g/mol. Its IUPAC name is (3S)-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-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-oxo-3-(prop-1-en-2-ylamino)butanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-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-oxo-3-(prop-1-en-2-ylamino)butanoic acid
• PubChem CID: 500558
• Molecular Formula: C30H48N6O11S
• Molecular Weight: 700.81 g/mol
• Exact Mass: 700.31
• IUPAC Name: (3S)-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-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-oxo-3-(prop-1-en-2-ylamino)butanoic acid
• SMILES: C=C(C)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C)[C@@H](C)CC
• InChI: InChI=1S/C30H48N6O11S/c1-7-16(6)24(35-26(42)18(12-22(39)40)32-25(41)17(11-21(37)38)31-15(4)5)28(44)34-23(14(2)3)29(45)36-10-8-9-20(36)27(43)33-19(13-48)30(46)47/h14,16-20,23-24,31,48H,4,7-13H2,1-3,5-6H3,(H,32,41)(H,33,43)(H,34,44)(H,35,42)(H,37,38)(H,39,40)(H,46,47)/t16-,17-,18+,19-,20-,23-,24-/m0/s1
• InChIKey: QKTMRYKBBSZTJI-CFYKOPIISA-N
• XLogP: -0.93
• TPSA: 260.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.81
LogP ≤ 5	-0.93
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)-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-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-oxo-3-(prop-1-en-2-ylamino)butanoic acid?

The IUPAC name of (3S)-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-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-oxo-3-(prop-1-en-2-ylamino)butanoic acid (CID 500558) is (3S)-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-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-oxo-3-(prop-1-en-2-ylamino)butanoic acid.

What is the SMILES notation for (3S)-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-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-oxo-3-(prop-1-en-2-ylamino)butanoic acid?

The canonical SMILES for (3S)-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-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-oxo-3-(prop-1-en-2-ylamino)butanoic acid is C=C(C)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C)[C@@H](C)CC.

What is the InChIKey of (3S)-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-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-oxo-3-(prop-1-en-2-ylamino)butanoic acid?

The InChIKey is QKTMRYKBBSZTJI-CFYKOPIISA-N. The full InChI is InChI=1S/C30H48N6O11S/c1-7-16(6)24(35-26(42)18(12-22(39)40)32-25(41)17(11-21(37)38)31-15(4)5)28(44)34-23(14(2)3)29(45)36-10-8-9-20(36)27(43)33-19(13-48)30(46)47/h14,16-20,23-24,31,48H,4,7-13H2,1-3,5-6H3,(H,32,41)(H,33,43)(H,34,44)(H,35,42)(H,37,38)(H,39,40)(H,46,47)/t16-,17-,18+,19-,20-,23-,24-/m0/s1.

What are the key properties of (3S)-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-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-oxo-3-(prop-1-en-2-ylamino)butanoic acid?

(3S)-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-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-oxo-3-(prop-1-en-2-ylamino)butanoic acid has a molecular weight of 700.81 g/mol, XLogP of -0.93, 20 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-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-oxo-3-(prop-1-en-2-ylamino)butanoic acid is sourced from PubChem (CID 500558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).