(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(3-fluorophenyl)propanamide

C32H37ClF2N4O3S — CID 154927761

IUPAC(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(3-fluorophenyl)propanamide
SMILESC[C@H]1CNC[C@H](CCCc2c(F)cccc2NC(=O)[C@@H](N)[C@@H](c2ccc(Cl)cc2)c2cccc(F)c2)N1S(=O)(=O)C1CC1
InChIInChI=1S/C32H37ClF2N4O3S/c1-20-18-37-19-25(39(20)43(41,42)26-15-16-26)7-3-8-27-28(35)9-4-10-29(27)38-32(40)31(36)30(21-11-13-23(33)14-12-21)22-5-2-6-24(34)17-22/h2,4-6,9-14,17,20,25-26,30-31,37H,3,7-8,15-16,18-19,36H2,1H3,(H,38,40)/t20-,25-,30-,31-/m0/s1
InChIKeyUCSOPDILGBUXHX-XZDLFUBISA-N
MW631.19 g/mol
LogP5.19
Rot. Bonds11

About (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(3-fluorophenyl)propanamide

(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(3-fluorophenyl)propanamide (PubChem CID 154927761) has the molecular formula C32H37ClF2N4O3S and a molecular weight of 631.19 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(3-fluorophenyl)propanamide
PubChem CID154927761
Molecular FormulaC32H37ClF2N4O3S
Molecular Weight631.19 g/mol
Exact Mass630.22
IUPAC Name(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(3-fluorophenyl)propanamide
SMILESC[C@H]1CNC[C@H](CCCc2c(F)cccc2NC(=O)[C@@H](N)[C@@H](c2ccc(Cl)cc2)c2cccc(F)c2)N1S(=O)(=O)C1CC1
InChIInChI=1S/C32H37ClF2N4O3S/c1-20-18-37-19-25(39(20)43(41,42)26-15-16-26)7-3-8-27-28(35)9-4-10-29(27)38-32(40)31(36)30(21-11-13-23(33)14-12-21)22-5-2-6-24(34)17-22/h2,4-6,9-14,17,20,25-26,30-31,37H,3,7-8,15-16,18-19,36H2,1H3,(H,38,40)/t20-,25-,30-,31-/m0/s1
InChIKeyUCSOPDILGBUXHX-XZDLFUBISA-N
XLogP5.19
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.19
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide
CID 121377930
2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-(6-methyl-1-methylsulfonylpiperazin-2-yl)propyl]phenyl]-3-(oxan-4-yl)propanamide
CID 123976978
(2S)-2-[2-[2-[(2S,6R)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3,3-bis(3-fluorophenyl)propanamide
CID 121377958
2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 123737433
(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]phenyl]-4-(4-fluorophenyl)butanamide
CID 144785918
methyl N-[1-(3-chlorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 123322381
(2S)-2-amino-N-[2-[2-[(2S,6S)-6-cyclopropyl-1-methylsulfonylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide
CID 140721219
2-amino-N-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide
CID 123404415
(3S)-3-amino-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-4,4-bis(3-fluorophenyl)butan-2-one
CID 159610394
(3S,4S)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(6-methoxy-3-pyridinyl)butan-2-one
CID 146802527
(2S)-2-amino-N-[4-[2-[(2S,6S)-1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide
CID 140721255
2-amino-N-[4-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide
CID 123294452

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(3-fluorophenyl)propanamide?
The IUPAC name of (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(3-fluorophenyl)propanamide (CID 154927761) is (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(3-fluorophenyl)propanamide.
What is the SMILES notation for (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(3-fluorophenyl)propanamide?
The canonical SMILES for (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(3-fluorophenyl)propanamide is C[C@H]1CNC[C@H](CCCc2c(F)cccc2NC(=O)[C@@H](N)[C@@H](c2ccc(Cl)cc2)c2cccc(F)c2)N1S(=O)(=O)C1CC1.
What is the InChIKey of (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(3-fluorophenyl)propanamide?
The InChIKey is UCSOPDILGBUXHX-XZDLFUBISA-N. The full InChI is InChI=1S/C32H37ClF2N4O3S/c1-20-18-37-19-25(39(20)43(41,42)26-15-16-26)7-3-8-27-28(35)9-4-10-29(27)38-32(40)31(36)30(21-11-13-23(33)14-12-21)22-5-2-6-24(34)17-22/h2,4-6,9-14,17,20,25-26,30-31,37H,3,7-8,15-16,18-19,36H2,1H3,(H,38,40)/t20-,25-,30-,31-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(3-fluorophenyl)propanamide?
(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(3-fluorophenyl)propanamide has a molecular weight of 631.19 g/mol, XLogP of 5.19, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(3-fluorophenyl)propanamide is sourced from PubChem (CID 154927761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).