(2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

C24H32ClN3O5S — CID 100621822

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H32ClN3O5S/c1-6-17(2)26-24(30)18(3)28(15-19-7-11-21(33-5)12-8-19)23(29)16-27(4)34(31,32)22-13-9-20(25)10-14-22/h7-14,17-18H,6,15-16H2,1-5H3,(H,26,30)/t17-,18+/m0/s1
InChIKeyRZERADUDPQQJSS-ZWKOTPCHSA-N
MW510.06 g/mol
LogP3.30
Rot. Bonds11

About (2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 100621822) has the molecular formula C24H32ClN3O5S and a molecular weight of 510.06 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
PubChem CID100621822
Molecular FormulaC24H32ClN3O5S
Molecular Weight510.06 g/mol
Exact Mass509.18
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H32ClN3O5S/c1-6-17(2)26-24(30)18(3)28(15-19-7-11-21(33-5)12-8-19)23(29)16-27(4)34(31,32)22-13-9-20(25)10-14-22/h7-14,17-18H,6,15-16H2,1-5H3,(H,26,30)/t17-,18+/m0/s1
InChIKeyRZERADUDPQQJSS-ZWKOTPCHSA-N
XLogP3.30
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.06
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125098169
(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
CID 125099583
(2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
CID 100620131
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125075481
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100574220
N-butan-2-yl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide
CID 132732568
2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132728415
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125082720
(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125109387
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100610860
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100547348
N-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132728430

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (CID 100621822) is (2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is RZERADUDPQQJSS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H32ClN3O5S/c1-6-17(2)26-24(30)18(3)28(15-19-7-11-21(33-5)12-8-19)23(29)16-27(4)34(31,32)22-13-9-20(25)10-14-22/h7-14,17-18H,6,15-16H2,1-5H3,(H,26,30)/t17-,18+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 510.06 g/mol, XLogP of 3.30, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100621822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).