[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoyl]oxymethyl (2S)-5-chloro-2-(methoxycarbonylamino)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxy-3-methylpentanoate

C37H44Cl2FN5O14 — CID 163707674

IUPAC[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoyl]oxymethyl (2S)-5-chloro-2-(methoxycarbonylamino)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxy-3-methylpentanoate
SMILESCOC(=O)N[C@H](C(=O)OC(Cl)CC(C)[C@H](NC(=O)OC)C(=O)OCOC(=O)[C@H](O)CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(OC)no1)C(C)C
InChIInChI=1S/C37H44Cl2FN5O14/c1-19(2)30(41-36(51)54-5)35(50)58-28(39)13-20(3)31(42-37(52)55-6)34(49)57-18-56-33(48)26(46)17-45(43-32(47)27-15-29(53-4)44-59-27)16-21-7-9-22(10-8-21)24-14-23(38)11-12-25(24)40/h7-12,14-15,19-20,26,28,30-31,46H,13,16-18H2,1-6H3,(H,41,51)(H,42,52)(H,43,47)/t20?,26-,28?,30+,31+/m1/s1
InChIKeyKGMIRPWLKISJDT-DZCMYNAYSA-N
MW872.68 g/mol
LogP3.93
Rot. Bonds20

About [(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoyl]oxymethyl (2S)-5-chloro-2-(methoxycarbonylamino)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxy-3-methylpentanoate

[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoyl]oxymethyl (2S)-5-chloro-2-(methoxycarbonylamino)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxy-3-methylpentanoate (PubChem CID 163707674) has the molecular formula C37H44Cl2FN5O14 and a molecular weight of 872.68 g/mol. Its IUPAC name is [(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoyl]oxymethyl (2S)-5-chloro-2-(methoxycarbonylamino)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxy-3-methylpentanoate.

Molecular Properties

Compound Name[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoyl]oxymethyl (2S)-5-chloro-2-(methoxycarbonylamino)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxy-3-methylpentanoate
PubChem CID163707674
Molecular FormulaC37H44Cl2FN5O14
Molecular Weight872.68 g/mol
Exact Mass871.22
IUPAC Name[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoyl]oxymethyl (2S)-5-chloro-2-(methoxycarbonylamino)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxy-3-methylpentanoate
SMILESCOC(=O)N[C@H](C(=O)OC(Cl)CC(C)[C@H](NC(=O)OC)C(=O)OCOC(=O)[C@H](O)CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(OC)no1)C(C)C
InChIInChI=1S/C37H44Cl2FN5O14/c1-19(2)30(41-36(51)54-5)35(50)58-28(39)13-20(3)31(42-37(52)55-6)34(49)57-18-56-33(48)26(46)17-45(43-32(47)27-15-29(53-4)44-59-27)16-21-7-9-22(10-8-21)24-14-23(38)11-12-25(24)40/h7-12,14-15,19-20,26,28,30-31,46H,13,16-18H2,1-6H3,(H,41,51)(H,42,52)(H,43,47)/t20?,26-,28?,30+,31+/m1/s1
InChIKeyKGMIRPWLKISJDT-DZCMYNAYSA-N
XLogP3.93
TPSA243.39 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.68
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoyl]oxymethyl (2S)-5-chloro-2-(methoxycarbonylamino)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxy-3-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoyl]oxymethyl (2S)-5-chloro-2-(methoxycarbonylamino)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxy-3-methylpentanoate?
The IUPAC name of [(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoyl]oxymethyl (2S)-5-chloro-2-(methoxycarbonylamino)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxy-3-methylpentanoate (CID 163707674) is [(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoyl]oxymethyl (2S)-5-chloro-2-(methoxycarbonylamino)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxy-3-methylpentanoate.
What is the SMILES notation for [(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoyl]oxymethyl (2S)-5-chloro-2-(methoxycarbonylamino)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxy-3-methylpentanoate?
The canonical SMILES for [(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoyl]oxymethyl (2S)-5-chloro-2-(methoxycarbonylamino)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxy-3-methylpentanoate is COC(=O)N[C@H](C(=O)OC(Cl)CC(C)[C@H](NC(=O)OC)C(=O)OCOC(=O)[C@H](O)CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(OC)no1)C(C)C.
What is the InChIKey of [(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoyl]oxymethyl (2S)-5-chloro-2-(methoxycarbonylamino)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxy-3-methylpentanoate?
The InChIKey is KGMIRPWLKISJDT-DZCMYNAYSA-N. The full InChI is InChI=1S/C37H44Cl2FN5O14/c1-19(2)30(41-36(51)54-5)35(50)58-28(39)13-20(3)31(42-37(52)55-6)34(49)57-18-56-33(48)26(46)17-45(43-32(47)27-15-29(53-4)44-59-27)16-21-7-9-22(10-8-21)24-14-23(38)11-12-25(24)40/h7-12,14-15,19-20,26,28,30-31,46H,13,16-18H2,1-6H3,(H,41,51)(H,42,52)(H,43,47)/t20?,26-,28?,30+,31+/m1/s1.
What are the key properties of [(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoyl]oxymethyl (2S)-5-chloro-2-(methoxycarbonylamino)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxy-3-methylpentanoate?
[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoyl]oxymethyl (2S)-5-chloro-2-(methoxycarbonylamino)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxy-3-methylpentanoate has a molecular weight of 872.68 g/mol, XLogP of 3.93, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoyl]oxymethyl (2S)-5-chloro-2-(methoxycarbonylamino)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxy-3-methylpentanoate is sourced from PubChem (CID 163707674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).