1-[2-[3-[3-[2-chloro-3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C38H47ClN6O7S — CID 175845271

About 1-[2-[3-[3-[2-chloro-3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[3-[3-[2-chloro-3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 175845271) has the molecular formula C38H47ClN6O7S and a molecular weight of 767.35 g/mol. Its IUPAC name is 1-[2-[3-[3-[2-chloro-3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-[3-[2-chloro-3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 175845271
• Molecular Formula: C38H47ClN6O7S
• Molecular Weight: 767.35 g/mol
• Exact Mass: 766.29
• IUPAC Name: 1-[2-[3-[3-[2-chloro-3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(c2cc(OCCCc3cccc(OC[C@@H](N)CCC(N)=O)c3Cl)no2)C(C)C)cc1
• InChI: InChI=1S/C38H47ClN6O7S/c1-22(2)34(31-17-33(44-52-31)50-15-5-7-25-6-4-8-30(35(25)39)51-20-27(40)13-14-32(41)47)38(49)45-19-28(46)16-29(45)37(48)42-18-24-9-11-26(12-10-24)36-23(3)43-21-53-36/h4,6,8-12,17,21-22,27-29,34,46H,5,7,13-16,18-20,40H2,1-3H3,(H2,41,47)(H,42,48)/t27-,28?,29?,34?/m0/s1
• InChIKey: IANOBMJZGZLQJE-PBCCXDMCSA-N
• XLogP: 4.76
• TPSA: 196.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.35
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[3-[2-chloro-3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-[3-[2-chloro-3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 175845271) is 1-[2-[3-[3-[2-chloro-3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-[3-[2-chloro-3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-[3-[2-chloro-3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(c2cc(OCCCc3cccc(OC[C@@H](N)CCC(N)=O)c3Cl)no2)C(C)C)cc1.

What is the InChIKey of 1-[2-[3-[3-[2-chloro-3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is IANOBMJZGZLQJE-PBCCXDMCSA-N. The full InChI is InChI=1S/C38H47ClN6O7S/c1-22(2)34(31-17-33(44-52-31)50-15-5-7-25-6-4-8-30(35(25)39)51-20-27(40)13-14-32(41)47)38(49)45-19-28(46)16-29(45)37(48)42-18-24-9-11-26(12-10-24)36-23(3)43-21-53-36/h4,6,8-12,17,21-22,27-29,34,46H,5,7,13-16,18-20,40H2,1-3H3,(H2,41,47)(H,42,48)/t27-,28?,29?,34?/m0/s1.

What are the key properties of 1-[2-[3-[3-[2-chloro-3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[3-[3-[2-chloro-3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 767.35 g/mol, XLogP of 4.76, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[3-[2-chloro-3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175845271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).