(3R)-N-[(3S)-1-amino-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

C34H41F4N5O4 — CID 11599964

IUPAC(3R)-N-[(3S)-1-amino-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(N)=O)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
InChIInChI=1S/C34H41F4N5O4/c1-5-18(3)27(30(39)45)42-32(47)33(15-14-25-22(17-33)21-11-9-12-23(29(21)40-25)34(36,37)38)43-31(46)28(19(4)6-2)41-26(44)16-20-10-7-8-13-24(20)35/h7-13,18-19,27-28,40H,5-6,14-17H2,1-4H3,(H2,39,45)(H,41,44)(H,42,47)(H,43,46)/t18-,19?,27?,28-,33+/m0/s1
InChIKeyJJVQYAIIAVVCSN-RVRSQYOISA-N
MW659.73 g/mol
LogP4.46
Rot. Bonds12

About (3R)-N-[(3S)-1-amino-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-amino-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 11599964) has the molecular formula C34H41F4N5O4 and a molecular weight of 659.73 g/mol. Its IUPAC name is (3R)-N-[(3S)-1-amino-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-amino-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 CID11599964
Molecular FormulaC34H41F4N5O4
Molecular Weight659.73 g/mol
Exact Mass659.31
IUPAC Name(3R)-N-[(3S)-1-amino-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(N)=O)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
InChIInChI=1S/C34H41F4N5O4/c1-5-18(3)27(30(39)45)42-32(47)33(15-14-25-22(17-33)21-11-9-12-23(29(21)40-25)34(36,37)38)43-31(46)28(19(4)6-2)41-26(44)16-20-10-7-8-13-24(20)35/h7-13,18-19,27-28,40H,5-6,14-17H2,1-4H3,(H2,39,45)(H,41,44)(H,42,47)(H,43,46)/t18-,19?,27?,28-,33+/m0/s1
InChIKeyJJVQYAIIAVVCSN-RVRSQYOISA-N
XLogP4.46
TPSA146.18 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.73
LogP ≤ 54.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-N-[(3S)-1-amino-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3S)-1-amino-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-amino-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 11599964) is (3R)-N-[(3S)-1-amino-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-amino-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-amino-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(N)=O)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1.
What is the InChIKey of (3R)-N-[(3S)-1-amino-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 JJVQYAIIAVVCSN-RVRSQYOISA-N. The full InChI is InChI=1S/C34H41F4N5O4/c1-5-18(3)27(30(39)45)42-32(47)33(15-14-25-22(17-33)21-11-9-12-23(29(21)40-25)34(36,37)38)43-31(46)28(19(4)6-2)41-26(44)16-20-10-7-8-13-24(20)35/h7-13,18-19,27-28,40H,5-6,14-17H2,1-4H3,(H2,39,45)(H,41,44)(H,42,47)(H,43,46)/t18-,19?,27?,28-,33+/m0/s1.
What are the key properties of (3R)-N-[(3S)-1-amino-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-amino-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 659.73 g/mol, XLogP of 4.46, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3S)-1-amino-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 11599964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).