3-N-[(2S,3R)-4-[(1-tert-butyl-5-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C37H48N6O5S — CID 59569948

IUPAC3-N-[(2S,3R)-4-[(1-tert-butyl-5-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
SMILESCc1c(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)cnn1C(C)(C)C
InChIInChI=1S/C37H48N6O5S/c1-25(28-16-12-9-13-17-28)40-35(45)29-19-30(21-32(20-29)42(6)49(7,47)48)36(46)41-33(18-27-14-10-8-11-15-27)34(44)24-38-22-31-23-39-43(26(31)2)37(3,4)5/h8-17,19-21,23,25,33-34,38,44H,18,22,24H2,1-7H3,(H,40,45)(H,41,46)/t25-,33+,34-/m1/s1
InChIKeyFAQKWNWRMZUBOB-SWROZOJRSA-N
MW688.90 g/mol
LogP4.33
Rot. Bonds14

About 3-N-[(2S,3R)-4-[(1-tert-butyl-5-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

3-N-[(2S,3R)-4-[(1-tert-butyl-5-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 59569948) has the molecular formula C37H48N6O5S and a molecular weight of 688.90 g/mol. Its IUPAC name is 3-N-[(2S,3R)-4-[(1-tert-butyl-5-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2S,3R)-4-[(1-tert-butyl-5-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
PubChem CID59569948
Molecular FormulaC37H48N6O5S
Molecular Weight688.90 g/mol
Exact Mass688.34
IUPAC Name3-N-[(2S,3R)-4-[(1-tert-butyl-5-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
SMILESCc1c(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)cnn1C(C)(C)C
InChIInChI=1S/C37H48N6O5S/c1-25(28-16-12-9-13-17-28)40-35(45)29-19-30(21-32(20-29)42(6)49(7,47)48)36(46)41-33(18-27-14-10-8-11-15-27)34(44)24-38-22-31-23-39-43(26(31)2)37(3,4)5/h8-17,19-21,23,25,33-34,38,44H,18,22,24H2,1-7H3,(H,40,45)(H,41,46)/t25-,33+,34-/m1/s1
InChIKeyFAQKWNWRMZUBOB-SWROZOJRSA-N
XLogP4.33
TPSA145.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.90
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-N-[(2S,3R)-4-[(1-tert-butyl-5-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide with MolForge

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Related Compounds

3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569833
3-N-[(2S,3R)-4-[(3-ethynylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 87635610
methyl 3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-methoxybenzoate
CID 59569987
3-N-[(2S,3R)-3-hydroxy-4-[1-(3-methyl-1,2-oxazol-5-yl)ethylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68961965
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(methylcarbamoyl)pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 72707873
3-N-(1-hydroxy-3-phenyl-1-piperidin-2-ylpropan-2-yl)-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 10099990
3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 59570030
3-N-[(2S,3S)-3-hydroxy-4-[4-(2-methylpropyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71487914
3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71488030
3-N-[(2S,3R)-3-hydroxy-4-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68958374
3-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 143921984
3-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yloxy-3-pyridinyl)amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68955477

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3R)-4-[(1-tert-butyl-5-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(2S,3R)-4-[(1-tert-butyl-5-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 59569948) is 3-N-[(2S,3R)-4-[(1-tert-butyl-5-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(2S,3R)-4-[(1-tert-butyl-5-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(2S,3R)-4-[(1-tert-butyl-5-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is Cc1c(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)cnn1C(C)(C)C.
What is the InChIKey of 3-N-[(2S,3R)-4-[(1-tert-butyl-5-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The InChIKey is FAQKWNWRMZUBOB-SWROZOJRSA-N. The full InChI is InChI=1S/C37H48N6O5S/c1-25(28-16-12-9-13-17-28)40-35(45)29-19-30(21-32(20-29)42(6)49(7,47)48)36(46)41-33(18-27-14-10-8-11-15-27)34(44)24-38-22-31-23-39-43(26(31)2)37(3,4)5/h8-17,19-21,23,25,33-34,38,44H,18,22,24H2,1-7H3,(H,40,45)(H,41,46)/t25-,33+,34-/m1/s1.
What are the key properties of 3-N-[(2S,3R)-4-[(1-tert-butyl-5-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
3-N-[(2S,3R)-4-[(1-tert-butyl-5-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 688.90 g/mol, XLogP of 4.33, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2S,3R)-4-[(1-tert-butyl-5-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59569948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).