(3R)-N-[(3S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide

C36H44F4N6O5 — CID 67292096

IUPAC(3R)-N-[(3S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESCCC(C)[C@H](NC(=O)Cc1ccccc1F)C(=O)N[C@]1(C(=O)NC(C(=O)NNC(C)=O)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
InChIInChI=1S/C36H44F4N6O5/c1-6-19(3)29(42-28(48)17-22-11-8-9-14-26(22)37)32(49)44-35(34(51)43-30(20(4)7-2)33(50)46-45-21(5)47)16-15-27-24(18-35)23-12-10-13-25(31(23)41-27)36(38,39)40/h8-14,19-20,29-30,41H,6-7,15-18H2,1-5H3,(H,42,48)(H,43,51)(H,44,49)(H,45,47)(H,46,50)/t19?,20-,29-,30?,35+/m0/s1
InChIKeyRCQCZNORDNTITC-VSWSXNCKSA-N
MW716.78 g/mol
LogP4.14
Rot. Bonds12

About (3R)-N-[(3S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide

(3R)-N-[(3S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (PubChem CID 67292096) has the molecular formula C36H44F4N6O5 and a molecular weight of 716.78 g/mol. Its IUPAC name is (3R)-N-[(3S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
PubChem CID67292096
Molecular FormulaC36H44F4N6O5
Molecular Weight716.78 g/mol
Exact Mass716.33
IUPAC Name(3R)-N-[(3S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESCCC(C)[C@H](NC(=O)Cc1ccccc1F)C(=O)N[C@]1(C(=O)NC(C(=O)NNC(C)=O)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
InChIInChI=1S/C36H44F4N6O5/c1-6-19(3)29(42-28(48)17-22-11-8-9-14-26(22)37)32(49)44-35(34(51)43-30(20(4)7-2)33(50)46-45-21(5)47)16-15-27-24(18-35)23-12-10-13-25(31(23)41-27)36(38,39)40/h8-14,19-20,29-30,41H,6-7,15-18H2,1-5H3,(H,42,48)(H,43,51)(H,44,49)(H,45,47)(H,46,50)/t19?,20-,29-,30?,35+/m0/s1
InChIKeyRCQCZNORDNTITC-VSWSXNCKSA-N
XLogP4.14
TPSA161.29 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.78
LogP ≤ 54.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of (3R)-N-[(3S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (CID 67292096) is (3R)-N-[(3S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for (3R)-N-[(3S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for (3R)-N-[(3S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide is CCC(C)[C@H](NC(=O)Cc1ccccc1F)C(=O)N[C@]1(C(=O)NC(C(=O)NNC(C)=O)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1.
What is the InChIKey of (3R)-N-[(3S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The InChIKey is RCQCZNORDNTITC-VSWSXNCKSA-N. The full InChI is InChI=1S/C36H44F4N6O5/c1-6-19(3)29(42-28(48)17-22-11-8-9-14-26(22)37)32(49)44-35(34(51)43-30(20(4)7-2)33(50)46-45-21(5)47)16-15-27-24(18-35)23-12-10-13-25(31(23)41-27)36(38,39)40/h8-14,19-20,29-30,41H,6-7,15-18H2,1-5H3,(H,42,48)(H,43,51)(H,44,49)(H,45,47)(H,46,50)/t19?,20-,29-,30?,35+/m0/s1.
What are the key properties of (3R)-N-[(3S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
(3R)-N-[(3S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide has a molecular weight of 716.78 g/mol, XLogP of 4.14, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 67292096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).