2-[[(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoyl]amino]sulfanylethylcarbamic acid

C29H31F4N5O5S — CID 118322470

IUPAC2-[[(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoyl]amino]sulfanylethylcarbamic acid
SMILESO=C(O)NCCSNC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O
InChIInChI=1S/C29H31F4N5O5S/c30-21-8-4-7-19-22(17-5-2-1-3-6-17)35-24(27(41)36-23(19)21)37-25(39)18(11-12-29(31,32)33)20(15-16-9-10-16)26(40)38-44-14-13-34-28(42)43/h1-8,16,18,20,24,34H,9-15H2,(H,36,41)(H,37,39)(H,38,40)(H,42,43)/t18-,20+,24-/m1/s1
InChIKeyCQUPZBBGUAEZSZ-LJFZDNNRSA-N
MW637.66 g/mol
LogP4.46
Rot. Bonds13

About 2-[[(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoyl]amino]sulfanylethylcarbamic acid

2-[[(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoyl]amino]sulfanylethylcarbamic acid (PubChem CID 118322470) has the molecular formula C29H31F4N5O5S and a molecular weight of 637.66 g/mol. Its IUPAC name is 2-[[(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoyl]amino]sulfanylethylcarbamic acid.

Molecular Properties

Compound Name2-[[(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoyl]amino]sulfanylethylcarbamic acid
PubChem CID118322470
Molecular FormulaC29H31F4N5O5S
Molecular Weight637.66 g/mol
Exact Mass637.20
IUPAC Name2-[[(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoyl]amino]sulfanylethylcarbamic acid
SMILESO=C(O)NCCSNC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O
InChIInChI=1S/C29H31F4N5O5S/c30-21-8-4-7-19-22(17-5-2-1-3-6-17)35-24(27(41)36-23(19)21)37-25(39)18(11-12-29(31,32)33)20(15-16-9-10-16)26(40)38-44-14-13-34-28(42)43/h1-8,16,18,20,24,34H,9-15H2,(H,36,41)(H,37,39)(H,38,40)(H,42,43)/t18-,20+,24-/m1/s1
InChIKeyCQUPZBBGUAEZSZ-LJFZDNNRSA-N
XLogP4.46
TPSA148.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.66
LogP ≤ 54.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoyl]amino]sulfanylethylcarbamic acid with MolForge

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Related Compounds

2-(cyclopropylmethyl)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
CID 90082955
2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoic acid
CID 90083436
N'-[5-(3-chlorophenyl)-9-fluoro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-(3,3,3-trifluoropropyl)butanediamide
CID 123654329
N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
CID 140687713
3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid
CID 90083204
(2R,3S)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-(3,3,3-trifluoropropyl)butanediamide
CID 118306176
(2R,3S)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 90072240
(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-6-fluoro-1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]hexanoic acid
CID 158425472
(2S,3R)-N'-(9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 66550684
2-methylpropyl (2S,3R)-3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate
CID 144592862
2-(cyclopropylmethyl)-6,6,6-trifluoro-2-[(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid
CID 90083173
(2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
CID 73442433

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoyl]amino]sulfanylethylcarbamic acid?
The IUPAC name of 2-[[(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoyl]amino]sulfanylethylcarbamic acid (CID 118322470) is 2-[[(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoyl]amino]sulfanylethylcarbamic acid.
What is the SMILES notation for 2-[[(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoyl]amino]sulfanylethylcarbamic acid?
The canonical SMILES for 2-[[(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoyl]amino]sulfanylethylcarbamic acid is O=C(O)NCCSNC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O.
What is the InChIKey of 2-[[(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoyl]amino]sulfanylethylcarbamic acid?
The InChIKey is CQUPZBBGUAEZSZ-LJFZDNNRSA-N. The full InChI is InChI=1S/C29H31F4N5O5S/c30-21-8-4-7-19-22(17-5-2-1-3-6-17)35-24(27(41)36-23(19)21)37-25(39)18(11-12-29(31,32)33)20(15-16-9-10-16)26(40)38-44-14-13-34-28(42)43/h1-8,16,18,20,24,34H,9-15H2,(H,36,41)(H,37,39)(H,38,40)(H,42,43)/t18-,20+,24-/m1/s1.
What are the key properties of 2-[[(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoyl]amino]sulfanylethylcarbamic acid?
2-[[(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoyl]amino]sulfanylethylcarbamic acid has a molecular weight of 637.66 g/mol, XLogP of 4.46, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoyl]amino]sulfanylethylcarbamic acid is sourced from PubChem (CID 118322470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).