[(2R,3S)-3-[[(2S)-3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium

C36H50N3O7S+ — CID 24916843

IUPAC[(2R,3S)-3-[[(2S)-3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium
SMILESCCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(OC)c1
InChIInChI=1S/C36H49N3O7S/c1-4-13-31(14-5-2)47(43,44)26-33(39-36(42)46-25-28-17-10-7-11-18-28)35(41)38-32(22-27-15-8-6-9-16-27)34(40)24-37-23-29-19-12-20-30(21-29)45-3/h6-12,15-21,31-34,37,40H,4-5,13-14,22-26H2,1-3H3,(H,38,41)(H,39,42)/p+1/t32-,33+,34+/m0/s1
InChIKeyFJYALDRNDKNYKU-LBFZIJHGSA-O
MW668.88 g/mol
LogP3.53
Rot. Bonds20

About [(2R,3S)-3-[[(2S)-3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium

[(2R,3S)-3-[[(2S)-3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium (PubChem CID 24916843) has the molecular formula C36H50N3O7S+ and a molecular weight of 668.88 g/mol. Its IUPAC name is [(2R,3S)-3-[[(2S)-3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[(2R,3S)-3-[[(2S)-3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium
PubChem CID24916843
Molecular FormulaC36H50N3O7S+
Molecular Weight668.88 g/mol
Exact Mass668.34
IUPAC Name[(2R,3S)-3-[[(2S)-3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium
SMILESCCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(OC)c1
InChIInChI=1S/C36H49N3O7S/c1-4-13-31(14-5-2)47(43,44)26-33(39-36(42)46-25-28-17-10-7-11-18-28)35(41)38-32(22-27-15-8-6-9-16-27)34(40)24-37-23-29-19-12-20-30(21-29)45-3/h6-12,15-21,31-34,37,40H,4-5,13-14,22-26H2,1-3H3,(H,38,41)(H,39,42)/p+1/t32-,33+,34+/m0/s1
InChIKeyFJYALDRNDKNYKU-LBFZIJHGSA-O
XLogP3.53
TPSA147.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.88
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(2R,3S)-3-[[(2S)-3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 58759802
benzyl N-[(2R)-1-[[(2S,3R)-4-(cyclopropylmethylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 161058551
3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 69322853
pyridin-4-ylmethyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 10146748
benzyl N-[(2R)-1-[[(2R)-2-(2,4-difluoro-6-methylphenoxy)-3-[2-(3-methoxyphenyl)ethylamino]propyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 142241984
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfonylacetyl)amino]propanamide
CID 69318118
benzyl N-[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]carbamate;hydrochloride
CID 68607751
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-hydroxy-N-[(3-methoxyphenyl)methyl]propanamide
CID 69323631
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfanylacetyl)amino]propanamide;hydrochloride
CID 69323727
benzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 10676108
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
acetic acid;prop-2-enyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 91266665

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[(2S)-3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium?
The IUPAC name of [(2R,3S)-3-[[(2S)-3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium (CID 24916843) is [(2R,3S)-3-[[(2S)-3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium.
What is the SMILES notation for [(2R,3S)-3-[[(2S)-3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium?
The canonical SMILES for [(2R,3S)-3-[[(2S)-3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium is CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(OC)c1.
What is the InChIKey of [(2R,3S)-3-[[(2S)-3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium?
The InChIKey is FJYALDRNDKNYKU-LBFZIJHGSA-O. The full InChI is InChI=1S/C36H49N3O7S/c1-4-13-31(14-5-2)47(43,44)26-33(39-36(42)46-25-28-17-10-7-11-18-28)35(41)38-32(22-27-15-8-6-9-16-27)34(40)24-37-23-29-19-12-20-30(21-29)45-3/h6-12,15-21,31-34,37,40H,4-5,13-14,22-26H2,1-3H3,(H,38,41)(H,39,42)/p+1/t32-,33+,34+/m0/s1.
What are the key properties of [(2R,3S)-3-[[(2S)-3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium?
[(2R,3S)-3-[[(2S)-3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium has a molecular weight of 668.88 g/mol, XLogP of 3.53, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[[(2S)-3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 24916843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).