(2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C35H52N8O10S — CID 118726662

About (2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 118726662) has the molecular formula C35H52N8O10S and a molecular weight of 776.91 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 118726662
• Molecular Formula: C35H52N8O10S
• Molecular Weight: 776.91 g/mol
• Exact Mass: 776.35
• IUPAC Name: (2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C35H52N8O10S/c1-19(30(48)41-28(20(2)45)34(52)40-25(18-54)29(36)47)37-31(49)23(14-13-22-9-5-4-6-10-22)38-33(51)27-12-8-16-43(27)35(53)24(17-44)39-32(50)26-11-7-15-42(26)21(3)46/h4-6,9-10,19-20,23-28,44-45,54H,7-8,11-18H2,1-3H3,(H2,36,47)(H,37,49)(H,38,51)(H,39,50)(H,40,52)(H,41,48)/t19-,20+,23-,24-,25-,26-,27-,28-/m0/s1
• InChIKey: MOAXITMHRSARBG-OXZUWUJFSA-N
• XLogP: -3.15
• TPSA: 269.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.91
LogP ≤ 5	-3.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 118726662) is (2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(N)=O)[C@@H](C)O.

What is the InChIKey of (2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is MOAXITMHRSARBG-OXZUWUJFSA-N. The full InChI is InChI=1S/C35H52N8O10S/c1-19(30(48)41-28(20(2)45)34(52)40-25(18-54)29(36)47)37-31(49)23(14-13-22-9-5-4-6-10-22)38-33(51)27-12-8-16-43(27)35(53)24(17-44)39-32(50)26-11-7-15-42(26)21(3)46/h4-6,9-10,19-20,23-28,44-45,54H,7-8,11-18H2,1-3H3,(H2,36,47)(H,37,49)(H,38,51)(H,39,50)(H,40,52)(H,41,48)/t19-,20+,23-,24-,25-,26-,27-,28-/m0/s1.

What are the key properties of (2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 776.91 g/mol, XLogP of -3.15, 18 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118726662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).