(2S)-N-[2-(dimethylamino)ethyl]-2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-3-(methanesulfonamido)propanamide

C34H41FN4O7S — CID 25100060

IUPAC(2S)-N-[2-(dimethylamino)ethyl]-2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-3-(methanesulfonamido)propanamide
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN([C@@H](CNS(C)(=O)=O)C(=O)NCCN(C)C)C[C@H]1C(=O)c1cccc(O)c1
InChIInChI=1S/C34H41FN4O7S/c1-21-26(12-7-13-29(21)35)31-27(32(42)22-8-5-10-24(40)16-22)19-39(20-28(31)33(43)23-9-6-11-25(41)17-23)30(18-37-47(4,45)46)34(44)36-14-15-38(2)3/h5-13,16-17,27-28,30-31,37,40-41H,14-15,18-20H2,1-4H3,(H,36,44)/t27-,28+,30-,31?/m0/s1
InChIKeyGHYSLCXOHFGUQH-YAHGYSLASA-N
MW668.79 g/mol
LogP2.54
Rot. Bonds13

About (2S)-N-[2-(dimethylamino)ethyl]-2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-3-(methanesulfonamido)propanamide

(2S)-N-[2-(dimethylamino)ethyl]-2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-3-(methanesulfonamido)propanamide (PubChem CID 25100060) has the molecular formula C34H41FN4O7S and a molecular weight of 668.79 g/mol. Its IUPAC name is (2S)-N-[2-(dimethylamino)ethyl]-2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-3-(methanesulfonamido)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(dimethylamino)ethyl]-2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-3-(methanesulfonamido)propanamide
PubChem CID25100060
Molecular FormulaC34H41FN4O7S
Molecular Weight668.79 g/mol
Exact Mass668.27
IUPAC Name(2S)-N-[2-(dimethylamino)ethyl]-2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-3-(methanesulfonamido)propanamide
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN([C@@H](CNS(C)(=O)=O)C(=O)NCCN(C)C)C[C@H]1C(=O)c1cccc(O)c1
InChIInChI=1S/C34H41FN4O7S/c1-21-26(12-7-13-29(21)35)31-27(32(42)22-8-5-10-24(40)16-22)19-39(20-28(31)33(43)23-9-6-11-25(41)17-23)30(18-37-47(4,45)46)34(44)36-14-15-38(2)3/h5-13,16-17,27-28,30-31,37,40-41H,14-15,18-20H2,1-4H3,(H,36,44)/t27-,28+,30-,31?/m0/s1
InChIKeyGHYSLCXOHFGUQH-YAHGYSLASA-N
XLogP2.54
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.79
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[2-(dimethylamino)ethyl]-2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-3-(methanesulfonamido)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(dimethylamino)ethyl]-2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-3-(methanesulfonamido)propanamide?
The IUPAC name of (2S)-N-[2-(dimethylamino)ethyl]-2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-3-(methanesulfonamido)propanamide (CID 25100060) is (2S)-N-[2-(dimethylamino)ethyl]-2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-3-(methanesulfonamido)propanamide.
What is the SMILES notation for (2S)-N-[2-(dimethylamino)ethyl]-2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-3-(methanesulfonamido)propanamide?
The canonical SMILES for (2S)-N-[2-(dimethylamino)ethyl]-2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-3-(methanesulfonamido)propanamide is Cc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN([C@@H](CNS(C)(=O)=O)C(=O)NCCN(C)C)C[C@H]1C(=O)c1cccc(O)c1.
What is the InChIKey of (2S)-N-[2-(dimethylamino)ethyl]-2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-3-(methanesulfonamido)propanamide?
The InChIKey is GHYSLCXOHFGUQH-YAHGYSLASA-N. The full InChI is InChI=1S/C34H41FN4O7S/c1-21-26(12-7-13-29(21)35)31-27(32(42)22-8-5-10-24(40)16-22)19-39(20-28(31)33(43)23-9-6-11-25(41)17-23)30(18-37-47(4,45)46)34(44)36-14-15-38(2)3/h5-13,16-17,27-28,30-31,37,40-41H,14-15,18-20H2,1-4H3,(H,36,44)/t27-,28+,30-,31?/m0/s1.
What are the key properties of (2S)-N-[2-(dimethylamino)ethyl]-2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-3-(methanesulfonamido)propanamide?
(2S)-N-[2-(dimethylamino)ethyl]-2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-3-(methanesulfonamido)propanamide has a molecular weight of 668.79 g/mol, XLogP of 2.54, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(dimethylamino)ethyl]-2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-3-(methanesulfonamido)propanamide is sourced from PubChem (CID 25100060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).