(2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-formamido-6-oxohexan-2-yl]oxymethyl]phenyl]pent-4-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C41H52N6O7S — CID 155189789

About (2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-formamido-6-oxohexan-2-yl]oxymethyl]phenyl]pent-4-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-formamido-6-oxohexan-2-yl]oxymethyl]phenyl]pent-4-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155189789) has the molecular formula C41H52N6O7S and a molecular weight of 772.97 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-formamido-6-oxohexan-2-yl]oxymethyl]phenyl]pent-4-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-formamido-6-oxohexan-2-yl]oxymethyl]phenyl]pent-4-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 155189789
• Molecular Formula: C41H52N6O7S
• Molecular Weight: 772.97 g/mol
• Exact Mass: 772.36
• IUPAC Name: (2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-formamido-6-oxohexan-2-yl]oxymethyl]phenyl]pent-4-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC#Cc2ccc(CO[C@H](C)[C@H](CCC(N)=O)NC=O)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C41H52N6O7S/c1-26-37(55-25-45-26)31-16-14-29(15-17-31)21-43-39(52)34-20-32(49)22-47(34)40(53)38(41(3,4)5)46-36(51)9-7-6-8-28-10-12-30(13-11-28)23-54-27(2)33(44-24-48)18-19-35(42)50/h10-17,24-25,27,32-34,38,49H,7,9,18-23H2,1-5H3,(H2,42,50)(H,43,52)(H,44,48)(H,46,51)/t27-,32-,33+,34+,38-/m1/s1
• InChIKey: VLBNHSKCQVKTLR-RHPJJTLHSA-N
• XLogP: 3.34
• TPSA: 193.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	772.97
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-formamido-6-oxohexan-2-yl]oxymethyl]phenyl]pent-4-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-formamido-6-oxohexan-2-yl]oxymethyl]phenyl]pent-4-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155189789) is (2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-formamido-6-oxohexan-2-yl]oxymethyl]phenyl]pent-4-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-formamido-6-oxohexan-2-yl]oxymethyl]phenyl]pent-4-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-formamido-6-oxohexan-2-yl]oxymethyl]phenyl]pent-4-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC#Cc2ccc(CO[C@H](C)[C@H](CCC(N)=O)NC=O)cc2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-formamido-6-oxohexan-2-yl]oxymethyl]phenyl]pent-4-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is VLBNHSKCQVKTLR-RHPJJTLHSA-N. The full InChI is InChI=1S/C41H52N6O7S/c1-26-37(55-25-45-26)31-16-14-29(15-17-31)21-43-39(52)34-20-32(49)22-47(34)40(53)38(41(3,4)5)46-36(51)9-7-6-8-28-10-12-30(13-11-28)23-54-27(2)33(44-24-48)18-19-35(42)50/h10-17,24-25,27,32-34,38,49H,7,9,18-23H2,1-5H3,(H2,42,50)(H,43,52)(H,44,48)(H,46,51)/t27-,32-,33+,34+,38-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-formamido-6-oxohexan-2-yl]oxymethyl]phenyl]pent-4-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-formamido-6-oxohexan-2-yl]oxymethyl]phenyl]pent-4-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 772.97 g/mol, XLogP of 3.34, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-formamido-6-oxohexan-2-yl]oxymethyl]phenyl]pent-4-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155189789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).