(2S,4R)-1-[2-[3-[3-[2-chloro-3-(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;hydrochloride

C38H48Cl2N6O7S — CID 166748134

About (2S,4R)-1-[2-[3-[3-[2-chloro-3-(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;hydrochloride

(2S,4R)-1-[2-[3-[3-[2-chloro-3-(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;hydrochloride (PubChem CID 166748134) has the molecular formula C38H48Cl2N6O7S and a molecular weight of 803.81 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-[3-[2-chloro-3-(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;hydrochloride.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-[3-[2-chloro-3-(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;hydrochloride
• PubChem CID: 166748134
• Molecular Formula: C38H48Cl2N6O7S
• Molecular Weight: 803.81 g/mol
• Exact Mass: 802.27
• IUPAC Name: (2S,4R)-1-[2-[3-[3-[2-chloro-3-(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;hydrochloride
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCCc3cccc(OCC(N)CCC(N)=O)c3Cl)no2)C(C)C)cc1.Cl
• InChI: InChI=1S/C38H47ClN6O7S.ClH/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);1H/t27?,28-,29+,34?;/m1./s1
• InChIKey: JPLUFHVWBRRTAC-MXZSYVCFSA-N
• XLogP: 5.18
• TPSA: 196.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.81
LogP ≤ 5	5.18
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 (2S,4R)-1-[2-[3-[3-[2-chloro-3-(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;hydrochloride?

The IUPAC name of (2S,4R)-1-[2-[3-[3-[2-chloro-3-(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;hydrochloride (CID 166748134) is (2S,4R)-1-[2-[3-[3-[2-chloro-3-(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;hydrochloride.

What is the SMILES notation for (2S,4R)-1-[2-[3-[3-[2-chloro-3-(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;hydrochloride?

The canonical SMILES for (2S,4R)-1-[2-[3-[3-[2-chloro-3-(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;hydrochloride is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCCc3cccc(OCC(N)CCC(N)=O)c3Cl)no2)C(C)C)cc1.Cl.

What is the InChIKey of (2S,4R)-1-[2-[3-[3-[2-chloro-3-(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;hydrochloride?

The InChIKey is JPLUFHVWBRRTAC-MXZSYVCFSA-N. The full InChI is InChI=1S/C38H47ClN6O7S.ClH/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);1H/t27?,28-,29+,34?;/m1./s1.

What are the key properties of (2S,4R)-1-[2-[3-[3-[2-chloro-3-(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;hydrochloride?

(2S,4R)-1-[2-[3-[3-[2-chloro-3-(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;hydrochloride has a molecular weight of 803.81 g/mol, XLogP of 5.18, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-[3-[2-chloro-3-(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;hydrochloride is sourced from PubChem (CID 166748134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).