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

C37H48F3N5O4 — CID 162554019

IUPAC(3R)-8-(1,1-difluoroethyl)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@@]1(NC(=O)[C@@H](NC(=O)Cc2ccccc2F)C(C)CC)CCc2[nH]c3c(C(C)(F)F)cccc3c2C1)C(C)CC
InChIInChI=1S/C37H48F3N5O4/c1-7-21(4)30(33(47)41-9-3)44-35(49)37(18-17-28-25(20-37)24-14-12-15-26(32(24)42-28)36(6,39)40)45-34(48)31(22(5)8-2)43-29(46)19-23-13-10-11-16-27(23)38/h10-16,21-22,30-31,42H,7-9,17-20H2,1-6H3,(H,41,47)(H,43,46)(H,44,49)(H,45,48)/t21?,22?,30-,31-,37+/m0/s1
InChIKeyGMRLOZDDPQAJNN-VZRBRUGOSA-N
MW683.82 g/mol
LogP5.20
Rot. Bonds14

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

(3R)-8-(1,1-difluoroethyl)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide (PubChem CID 162554019) has the molecular formula C37H48F3N5O4 and a molecular weight of 683.82 g/mol. Its IUPAC name is (3R)-8-(1,1-difluoroethyl)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound Name(3R)-8-(1,1-difluoroethyl)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
PubChem CID162554019
Molecular FormulaC37H48F3N5O4
Molecular Weight683.82 g/mol
Exact Mass683.37
IUPAC Name(3R)-8-(1,1-difluoroethyl)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@@]1(NC(=O)[C@@H](NC(=O)Cc2ccccc2F)C(C)CC)CCc2[nH]c3c(C(C)(F)F)cccc3c2C1)C(C)CC
InChIInChI=1S/C37H48F3N5O4/c1-7-21(4)30(33(47)41-9-3)44-35(49)37(18-17-28-25(20-37)24-14-12-15-26(32(24)42-28)36(6,39)40)45-34(48)31(22(5)8-2)43-29(46)19-23-13-10-11-16-27(23)38/h10-16,21-22,30-31,42H,7-9,17-20H2,1-6H3,(H,41,47)(H,43,46)(H,44,49)(H,45,48)/t21?,22?,30-,31-,37+/m0/s1
InChIKeyGMRLOZDDPQAJNN-VZRBRUGOSA-N
XLogP5.20
TPSA132.19 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.82
LogP ≤ 55.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-8-(1,1-difluoroethyl)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-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)-8-(1,1-difluoroethyl)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of (3R)-8-(1,1-difluoroethyl)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide (CID 162554019) is (3R)-8-(1,1-difluoroethyl)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for (3R)-8-(1,1-difluoroethyl)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for (3R)-8-(1,1-difluoroethyl)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide is CCNC(=O)[C@@H](NC(=O)[C@@]1(NC(=O)[C@@H](NC(=O)Cc2ccccc2F)C(C)CC)CCc2[nH]c3c(C(C)(F)F)cccc3c2C1)C(C)CC.
What is the InChIKey of (3R)-8-(1,1-difluoroethyl)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The InChIKey is GMRLOZDDPQAJNN-VZRBRUGOSA-N. The full InChI is InChI=1S/C37H48F3N5O4/c1-7-21(4)30(33(47)41-9-3)44-35(49)37(18-17-28-25(20-37)24-14-12-15-26(32(24)42-28)36(6,39)40)45-34(48)31(22(5)8-2)43-29(46)19-23-13-10-11-16-27(23)38/h10-16,21-22,30-31,42H,7-9,17-20H2,1-6H3,(H,41,47)(H,43,46)(H,44,49)(H,45,48)/t21?,22?,30-,31-,37+/m0/s1.
What are the key properties of (3R)-8-(1,1-difluoroethyl)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
(3R)-8-(1,1-difluoroethyl)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide has a molecular weight of 683.82 g/mol, XLogP of 5.20, 14 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-(1,1-difluoroethyl)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 162554019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).