methyl (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3,4-difluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

C35H41F2N3O5 — CID 69436595

IUPACmethyl (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3,4-difluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(F)c(F)c2)cc1NC(=O)Nc1c(C)cc(CC2CC2)cc1C)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C35H41F2N3O5/c1-19-14-23(16-22-8-9-22)15-20(2)30(19)40-34(43)38-29-18-25(24-11-13-27(36)28(37)17-24)10-12-26(29)32(41)39-31(33(42)44-7)21(3)45-35(4,5)6/h10-15,17-18,21-22,31H,8-9,16H2,1-7H3,(H,39,41)(H2,38,40,43)/t21-,31+/m1/s1
InChIKeyGDRZZAXRZGWTCR-UKPGIYTDSA-N
MW621.73 g/mol
LogP7.32
Rot. Bonds10

About methyl (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3,4-difluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

methyl (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3,4-difluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (PubChem CID 69436595) has the molecular formula C35H41F2N3O5 and a molecular weight of 621.73 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3,4-difluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3,4-difluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
PubChem CID69436595
Molecular FormulaC35H41F2N3O5
Molecular Weight621.73 g/mol
Exact Mass621.30
IUPAC Namemethyl (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3,4-difluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(F)c(F)c2)cc1NC(=O)Nc1c(C)cc(CC2CC2)cc1C)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C35H41F2N3O5/c1-19-14-23(16-22-8-9-22)15-20(2)30(19)40-34(43)38-29-18-25(24-11-13-27(36)28(37)17-24)10-12-26(29)32(41)39-31(33(42)44-7)21(3)45-35(4,5)6/h10-15,17-18,21-22,31H,8-9,16H2,1-7H3,(H,39,41)(H2,38,40,43)/t21-,31+/m1/s1
InChIKeyGDRZZAXRZGWTCR-UKPGIYTDSA-N
XLogP7.32
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.73
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3,4-difluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3,4-difluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The IUPAC name of methyl (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3,4-difluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (CID 69436595) is methyl (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3,4-difluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.
What is the SMILES notation for methyl (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3,4-difluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The canonical SMILES for methyl (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3,4-difluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is COC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(F)c(F)c2)cc1NC(=O)Nc1c(C)cc(CC2CC2)cc1C)[C@@H](C)OC(C)(C)C.
What is the InChIKey of methyl (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3,4-difluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The InChIKey is GDRZZAXRZGWTCR-UKPGIYTDSA-N. The full InChI is InChI=1S/C35H41F2N3O5/c1-19-14-23(16-22-8-9-22)15-20(2)30(19)40-34(43)38-29-18-25(24-11-13-27(36)28(37)17-24)10-12-26(29)32(41)39-31(33(42)44-7)21(3)45-35(4,5)6/h10-15,17-18,21-22,31H,8-9,16H2,1-7H3,(H,39,41)(H2,38,40,43)/t21-,31+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3,4-difluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
methyl (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3,4-difluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate has a molecular weight of 621.73 g/mol, XLogP of 7.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3,4-difluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is sourced from PubChem (CID 69436595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).