N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-[[2-(methanesulfonamido)acetyl]amino]-N-[(3-methoxyphenyl)methyl]propanamide

C31H48N4O8S2 — CID 69321256

IUPACN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-[[2-(methanesulfonamido)acetyl]amino]-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)CNS(C)(=O)=O)C(=O)N(Cc1cccc(OC)c1)C[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C31H48N4O8S2/c1-5-11-26(12-6-2)45(41,42)22-28(34-30(37)19-33-44(4,39)40)31(38)35(20-24-15-10-16-25(17-24)43-3)21-29(36)27(32)18-23-13-8-7-9-14-23/h7-10,13-17,26-29,33,36H,5-6,11-12,18-22,32H2,1-4H3,(H,34,37)/t27-,28?,29+/m0/s1
InChIKeyNADHQTORLBAACF-ATQGWHGASA-N
MW668.88 g/mol
LogP1.37
Rot. Bonds20

About N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-[[2-(methanesulfonamido)acetyl]amino]-N-[(3-methoxyphenyl)methyl]propanamide

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-[[2-(methanesulfonamido)acetyl]amino]-N-[(3-methoxyphenyl)methyl]propanamide (PubChem CID 69321256) has the molecular formula C31H48N4O8S2 and a molecular weight of 668.88 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-[[2-(methanesulfonamido)acetyl]amino]-N-[(3-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-[[2-(methanesulfonamido)acetyl]amino]-N-[(3-methoxyphenyl)methyl]propanamide
PubChem CID69321256
Molecular FormulaC31H48N4O8S2
Molecular Weight668.88 g/mol
Exact Mass668.29
IUPAC NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-[[2-(methanesulfonamido)acetyl]amino]-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)CNS(C)(=O)=O)C(=O)N(Cc1cccc(OC)c1)C[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C31H48N4O8S2/c1-5-11-26(12-6-2)45(41,42)22-28(34-30(37)19-33-44(4,39)40)31(38)35(20-24-15-10-16-25(17-24)43-3)21-29(36)27(32)18-23-13-8-7-9-14-23/h7-10,13-17,26-29,33,36H,5-6,11-12,18-22,32H2,1-4H3,(H,34,37)/t27-,28?,29+/m0/s1
InChIKeyNADHQTORLBAACF-ATQGWHGASA-N
XLogP1.37
TPSA185.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.88
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfonylacetyl)amino]propanamide
CID 69318118
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
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]-2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-(3-methylbutylsulfonyl)propanamide
CID 69318902
(2S)-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide
CID 173159390
benzyl N-[1-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 58998613
N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 58998596
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]-2-phenylmethoxybutanamide
CID 69321597
tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 58759815
pyridin-4-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate;pyridin-3-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;pyridin-4-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 158556634
[(2R,3S)-3-[[(2S)-3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium
CID 24916843
(2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfonyl-N-[(3-ethylphenyl)methyl]-2-[(2-methoxyacetyl)amino]propanamide
CID 69323228

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-[[2-(methanesulfonamido)acetyl]amino]-N-[(3-methoxyphenyl)methyl]propanamide?
The IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-[[2-(methanesulfonamido)acetyl]amino]-N-[(3-methoxyphenyl)methyl]propanamide (CID 69321256) is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-[[2-(methanesulfonamido)acetyl]amino]-N-[(3-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-[[2-(methanesulfonamido)acetyl]amino]-N-[(3-methoxyphenyl)methyl]propanamide?
The canonical SMILES for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-[[2-(methanesulfonamido)acetyl]amino]-N-[(3-methoxyphenyl)methyl]propanamide is CCCC(CCC)S(=O)(=O)CC(NC(=O)CNS(C)(=O)=O)C(=O)N(Cc1cccc(OC)c1)C[C@@H](O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-[[2-(methanesulfonamido)acetyl]amino]-N-[(3-methoxyphenyl)methyl]propanamide?
The InChIKey is NADHQTORLBAACF-ATQGWHGASA-N. The full InChI is InChI=1S/C31H48N4O8S2/c1-5-11-26(12-6-2)45(41,42)22-28(34-30(37)19-33-44(4,39)40)31(38)35(20-24-15-10-16-25(17-24)43-3)21-29(36)27(32)18-23-13-8-7-9-14-23/h7-10,13-17,26-29,33,36H,5-6,11-12,18-22,32H2,1-4H3,(H,34,37)/t27-,28?,29+/m0/s1.
What are the key properties of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-[[2-(methanesulfonamido)acetyl]amino]-N-[(3-methoxyphenyl)methyl]propanamide?
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-[[2-(methanesulfonamido)acetyl]amino]-N-[(3-methoxyphenyl)methyl]propanamide has a molecular weight of 668.88 g/mol, XLogP of 1.37, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-[[2-(methanesulfonamido)acetyl]amino]-N-[(3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 69321256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).