(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

C31H34F4N4O3S — CID 140721219

IUPAC(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
SMILESCS(=O)(=O)N1[C@@H](CCc2c(F)cccc2NC(=O)[C@@H](N)C(c2ccc(F)cc2)c2cc(F)cc(F)c2)CNC[C@@H]1C1CC1
InChIInChI=1S/C31H34F4N4O3S/c1-43(41,42)39-24(16-37-17-28(39)18-5-6-18)11-12-25-26(35)3-2-4-27(25)38-31(40)30(36)29(19-7-9-21(32)10-8-19)20-13-22(33)15-23(34)14-20/h2-4,7-10,13-15,18,24,28-30,37H,5-6,11-12,16-17,36H2,1H3,(H,38,40)/t24-,28+,29?,30-/m0/s1
InChIKeyKBSHZKIKVQPNBM-SZELXVQJSA-N
MW618.70 g/mol
LogP4.29
Rot. Bonds10

About (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

(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 (PubChem CID 140721219) has the molecular formula C31H34F4N4O3S and a molecular weight of 618.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140721219
Molecular FormulaC31H34F4N4O3S
Molecular Weight618.70 g/mol
Exact Mass618.23
IUPAC Name(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
SMILESCS(=O)(=O)N1[C@@H](CCc2c(F)cccc2NC(=O)[C@@H](N)C(c2ccc(F)cc2)c2cc(F)cc(F)c2)CNC[C@@H]1C1CC1
InChIInChI=1S/C31H34F4N4O3S/c1-43(41,42)39-24(16-37-17-28(39)18-5-6-18)11-12-25-26(35)3-2-4-27(25)38-31(40)30(36)29(19-7-9-21(32)10-8-19)20-13-22(33)15-23(34)14-20/h2-4,7-10,13-15,18,24,28-30,37H,5-6,11-12,16-17,36H2,1H3,(H,38,40)/t24-,28+,29?,30-/m0/s1
InChIKeyKBSHZKIKVQPNBM-SZELXVQJSA-N
XLogP4.29
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.70
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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
methyl N-[1-(3,5-difluorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-N-methylcarbamate
CID 123152904
(2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 121377741
2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 123743419
(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
(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
(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-(9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]phenyl]propanamide
CID 130274501
(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
(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-pyrrolidin-1-ylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide
CID 121377922
N-[2-[2-[1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-2-(methoxymethylamino)propanamide
CID 123495537
(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-(3,5-difluorophenyl)-1-[3-fluoro-2-[2-[(2S,6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-4-(4-fluorophenyl)butan-2-one
CID 146748569

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CS(=O)(=O)N1[C@@H](CCc2c(F)cccc2NC(=O)[C@@H](N)C(c2ccc(F)cc2)c2cc(F)cc(F)c2)CNC[C@@H]1C1CC1.
What is the InChIKey of (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?
The InChIKey is KBSHZKIKVQPNBM-SZELXVQJSA-N. The full InChI is InChI=1S/C31H34F4N4O3S/c1-43(41,42)39-24(16-37-17-28(39)18-5-6-18)11-12-25-26(35)3-2-4-27(25)38-31(40)30(36)29(19-7-9-21(32)10-8-19)20-13-22(33)15-23(34)14-20/h2-4,7-10,13-15,18,24,28-30,37H,5-6,11-12,16-17,36H2,1H3,(H,38,40)/t24-,28+,29?,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 618.70 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140721219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).