[3-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl] methanesulfonate

C35H39N3O7S — CID 87536328

IUPAC[3-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl] methanesulfonate
SMILESCOc1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(OS(C)(=O)=O)cc(C(=O)N[C@H](C)c3ccccc3)c2)c1
InChIInChI=1S/C35H39N3O7S/c1-24(27-14-8-5-9-15-27)37-34(40)28-19-29(21-31(20-28)45-46(3,42)43)35(41)38-32(18-25-11-6-4-7-12-25)33(39)23-36-22-26-13-10-16-30(17-26)44-2/h4-17,19-21,24,32-33,36,39H,18,22-23H2,1-3H3,(H,37,40)(H,38,41)/t24-,32+,33+/m1/s1
InChIKeyCARHXORSHWZQDO-KMYQRJGFSA-N
MW645.78 g/mol
LogP4.02
Rot. Bonds15

About [3-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl] methanesulfonate

[3-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl] methanesulfonate (PubChem CID 87536328) has the molecular formula C35H39N3O7S and a molecular weight of 645.78 g/mol. Its IUPAC name is [3-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl] methanesulfonate
PubChem CID87536328
Molecular FormulaC35H39N3O7S
Molecular Weight645.78 g/mol
Exact Mass645.25
IUPAC Name[3-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl] methanesulfonate
SMILESCOc1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(OS(C)(=O)=O)cc(C(=O)N[C@H](C)c3ccccc3)c2)c1
InChIInChI=1S/C35H39N3O7S/c1-24(27-14-8-5-9-15-27)37-34(40)28-19-29(21-31(20-28)45-46(3,42)43)35(41)38-32(18-25-11-6-4-7-12-25)33(39)23-36-22-26-13-10-16-30(17-26)44-2/h4-17,19-21,24,32-33,36,39H,18,22-23H2,1-3H3,(H,37,40)(H,38,41)/t24-,32+,33+/m1/s1
InChIKeyCARHXORSHWZQDO-KMYQRJGFSA-N
XLogP4.02
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.78
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569736
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3,5-tricarboxamide
CID 59569758
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4,6-dimethyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68959174
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)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 45271469
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide
CID 44530434
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylmethoxybenzamide
CID 21085111
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
3-(4,5-dimethylfuran-2-carbonyl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide
CID 57487687
3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 59570130
3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide
CID 57487240
3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid
CID 68608502

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl] methanesulfonate (CID 87536328) is [3-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl] methanesulfonate is COc1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(OS(C)(=O)=O)cc(C(=O)N[C@H](C)c3ccccc3)c2)c1.
What is the InChIKey of [3-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl] methanesulfonate?
The InChIKey is CARHXORSHWZQDO-KMYQRJGFSA-N. The full InChI is InChI=1S/C35H39N3O7S/c1-24(27-14-8-5-9-15-27)37-34(40)28-19-29(21-31(20-28)45-46(3,42)43)35(41)38-32(18-25-11-6-4-7-12-25)33(39)23-36-22-26-13-10-16-30(17-26)44-2/h4-17,19-21,24,32-33,36,39H,18,22-23H2,1-3H3,(H,37,40)(H,38,41)/t24-,32+,33+/m1/s1.
What are the key properties of [3-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl] methanesulfonate?
[3-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl] methanesulfonate has a molecular weight of 645.78 g/mol, XLogP of 4.02, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl] methanesulfonate is sourced from PubChem (CID 87536328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).