(2S,3R)-N-[(4-hydroxypiperidin-1-yl)methyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide

C32H37F6N5O4 — CID 90082903

IUPAC(2S,3R)-N-[(4-hydroxypiperidin-1-yl)methyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
SMILESCN1C(=O)[C@@H](NC(=O)C(CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)NCN2CCC(O)CC2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C32H37F6N5O4/c1-42-25-10-6-5-9-24(25)26(20-7-3-2-4-8-20)40-27(30(42)47)41-29(46)23(12-16-32(36,37)38)22(11-15-31(33,34)35)28(45)39-19-43-17-13-21(44)14-18-43/h2-10,21-23,27,44H,11-19H2,1H3,(H,39,45)(H,41,46)/t22-,23?,27+/m0/s1
InChIKeyDWKNHNBAPBFFRD-OKGSNBQPSA-N
MW669.67 g/mol
LogP4.39
Rot. Bonds11

About (2S,3R)-N-[(4-hydroxypiperidin-1-yl)methyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide

(2S,3R)-N-[(4-hydroxypiperidin-1-yl)methyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide (PubChem CID 90082903) has the molecular formula C32H37F6N5O4 and a molecular weight of 669.67 g/mol. Its IUPAC name is (2S,3R)-N-[(4-hydroxypiperidin-1-yl)methyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-N-[(4-hydroxypiperidin-1-yl)methyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
PubChem CID90082903
Molecular FormulaC32H37F6N5O4
Molecular Weight669.67 g/mol
Exact Mass669.27
IUPAC Name(2S,3R)-N-[(4-hydroxypiperidin-1-yl)methyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
SMILESCN1C(=O)[C@@H](NC(=O)C(CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)NCN2CCC(O)CC2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C32H37F6N5O4/c1-42-25-10-6-5-9-24(25)26(20-7-3-2-4-8-20)40-27(30(42)47)41-29(46)23(12-16-32(36,37)38)22(11-15-31(33,34)35)28(45)39-19-43-17-13-21(44)14-18-43/h2-10,21-23,27,44H,11-19H2,1H3,(H,39,45)(H,41,46)/t22-,23?,27+/m0/s1
InChIKeyDWKNHNBAPBFFRD-OKGSNBQPSA-N
XLogP4.39
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.67
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(4-hydroxypiperidin-1-yl)methyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2S,3R)-N-[(4-hydroxypiperidin-1-yl)methyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide (CID 90082903) is (2S,3R)-N-[(4-hydroxypiperidin-1-yl)methyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2S,3R)-N-[(4-hydroxypiperidin-1-yl)methyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2S,3R)-N-[(4-hydroxypiperidin-1-yl)methyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide is CN1C(=O)[C@@H](NC(=O)C(CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)NCN2CCC(O)CC2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of (2S,3R)-N-[(4-hydroxypiperidin-1-yl)methyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is DWKNHNBAPBFFRD-OKGSNBQPSA-N. The full InChI is InChI=1S/C32H37F6N5O4/c1-42-25-10-6-5-9-24(25)26(20-7-3-2-4-8-20)40-27(30(42)47)41-29(46)23(12-16-32(36,37)38)22(11-15-31(33,34)35)28(45)39-19-43-17-13-21(44)14-18-43/h2-10,21-23,27,44H,11-19H2,1H3,(H,39,45)(H,41,46)/t22-,23?,27+/m0/s1.
What are the key properties of (2S,3R)-N-[(4-hydroxypiperidin-1-yl)methyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
(2S,3R)-N-[(4-hydroxypiperidin-1-yl)methyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 669.67 g/mol, XLogP of 4.39, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(4-hydroxypiperidin-1-yl)methyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 90082903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).