(2S,3S)-2-amino-N-[2-[2-[(2S,5R)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-3-[3-(2-fluoropropan-2-yloxy)phenyl]propanamide

C37H41ClF2N4O4S — CID 154927410

IUPAC(2S,3S)-2-amino-N-[2-[2-[(2S,5R)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-3-[3-(2-fluoropropan-2-yloxy)phenyl]propanamide
SMILESC[C@@H]1CN(S(=O)(=O)c2ccccc2)[C@@H](CCc2c(F)cccc2NC(=O)[C@@H](N)[C@@H](c2ccc(Cl)cc2)c2cccc(OC(C)(C)F)c2)CN1
InChIInChI=1S/C37H41ClF2N4O4S/c1-24-23-44(49(46,47)30-11-5-4-6-12-30)28(22-42-24)19-20-31-32(39)13-8-14-33(31)43-36(45)35(41)34(25-15-17-27(38)18-16-25)26-9-7-10-29(21-26)48-37(2,3)40/h4-18,21,24,28,34-35,42H,19-20,22-23,41H2,1-3H3,(H,43,45)/t24-,28+,34+,35+/m1/s1
InChIKeyPYPNIBHOMIEKSB-IPUQXGFASA-N
MW711.28 g/mol
LogP6.65
Rot. Bonds12

About (2S,3S)-2-amino-N-[2-[2-[(2S,5R)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-3-[3-(2-fluoropropan-2-yloxy)phenyl]propanamide

(2S,3S)-2-amino-N-[2-[2-[(2S,5R)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-3-[3-(2-fluoropropan-2-yloxy)phenyl]propanamide (PubChem CID 154927410) has the molecular formula C37H41ClF2N4O4S and a molecular weight of 711.28 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-[2-[2-[(2S,5R)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-3-[3-(2-fluoropropan-2-yloxy)phenyl]propanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-[2-[2-[(2S,5R)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-3-[3-(2-fluoropropan-2-yloxy)phenyl]propanamide
PubChem CID154927410
Molecular FormulaC37H41ClF2N4O4S
Molecular Weight711.28 g/mol
Exact Mass710.25
IUPAC Name(2S,3S)-2-amino-N-[2-[2-[(2S,5R)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-3-[3-(2-fluoropropan-2-yloxy)phenyl]propanamide
SMILESC[C@@H]1CN(S(=O)(=O)c2ccccc2)[C@@H](CCc2c(F)cccc2NC(=O)[C@@H](N)[C@@H](c2ccc(Cl)cc2)c2cccc(OC(C)(C)F)c2)CN1
InChIInChI=1S/C37H41ClF2N4O4S/c1-24-23-44(49(46,47)30-11-5-4-6-12-30)28(22-42-24)19-20-31-32(39)13-8-14-33(31)43-36(45)35(41)34(25-15-17-27(38)18-16-25)26-9-7-10-29(21-26)48-37(2,3)40/h4-18,21,24,28,34-35,42H,19-20,22-23,41H2,1-3H3,(H,43,45)/t24-,28+,34+,35+/m1/s1
InChIKeyPYPNIBHOMIEKSB-IPUQXGFASA-N
XLogP6.65
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.28
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-2-amino-N-[2-[2-[(2S,5R)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-3-[3-(2-fluoropropan-2-yloxy)phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-[2-[2-[(2S,5R)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-3-[3-(2-fluoropropan-2-yloxy)phenyl]propanamide?
The IUPAC name of (2S,3S)-2-amino-N-[2-[2-[(2S,5R)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-3-[3-(2-fluoropropan-2-yloxy)phenyl]propanamide (CID 154927410) is (2S,3S)-2-amino-N-[2-[2-[(2S,5R)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-3-[3-(2-fluoropropan-2-yloxy)phenyl]propanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-[2-[2-[(2S,5R)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-3-[3-(2-fluoropropan-2-yloxy)phenyl]propanamide?
The canonical SMILES for (2S,3S)-2-amino-N-[2-[2-[(2S,5R)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-3-[3-(2-fluoropropan-2-yloxy)phenyl]propanamide is C[C@@H]1CN(S(=O)(=O)c2ccccc2)[C@@H](CCc2c(F)cccc2NC(=O)[C@@H](N)[C@@H](c2ccc(Cl)cc2)c2cccc(OC(C)(C)F)c2)CN1.
What is the InChIKey of (2S,3S)-2-amino-N-[2-[2-[(2S,5R)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-3-[3-(2-fluoropropan-2-yloxy)phenyl]propanamide?
The InChIKey is PYPNIBHOMIEKSB-IPUQXGFASA-N. The full InChI is InChI=1S/C37H41ClF2N4O4S/c1-24-23-44(49(46,47)30-11-5-4-6-12-30)28(22-42-24)19-20-31-32(39)13-8-14-33(31)43-36(45)35(41)34(25-15-17-27(38)18-16-25)26-9-7-10-29(21-26)48-37(2,3)40/h4-18,21,24,28,34-35,42H,19-20,22-23,41H2,1-3H3,(H,43,45)/t24-,28+,34+,35+/m1/s1.
What are the key properties of (2S,3S)-2-amino-N-[2-[2-[(2S,5R)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-3-[3-(2-fluoropropan-2-yloxy)phenyl]propanamide?
(2S,3S)-2-amino-N-[2-[2-[(2S,5R)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-3-[3-(2-fluoropropan-2-yloxy)phenyl]propanamide has a molecular weight of 711.28 g/mol, XLogP of 6.65, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-[2-[2-[(2S,5R)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-3-[3-(2-fluoropropan-2-yloxy)phenyl]propanamide is sourced from PubChem (CID 154927410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).