(3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[2-(2-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide

C33H42Cl2FN5O3 — CID 11498331

IUPAC(3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[2-(2-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESCCC(C)[C@H](NCCc1ccccc1F)C(=O)N[C@]1(C(=O)NC(C(N)=O)[C@@H](C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C33H42Cl2FN5O3/c1-5-18(3)27(30(37)42)40-32(44)33(13-11-26-23(17-33)22-15-21(34)16-24(35)29(22)39-26)41-31(43)28(19(4)6-2)38-14-12-20-9-7-8-10-25(20)36/h7-10,15-16,18-19,27-28,38-39H,5-6,11-14,17H2,1-4H3,(H2,37,42)(H,40,44)(H,41,43)/t18-,19?,27?,28-,33+/m0/s1
InChIKeyMLMHVDXAGCIDFZ-RVRSQYOISA-N
MW646.64 g/mol
LogP5.22
Rot. Bonds13

About (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[2-(2-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide

(3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[2-(2-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide (PubChem CID 11498331) has the molecular formula C33H42Cl2FN5O3 and a molecular weight of 646.64 g/mol. Its IUPAC name is (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[2-(2-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[2-(2-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
PubChem CID11498331
Molecular FormulaC33H42Cl2FN5O3
Molecular Weight646.64 g/mol
Exact Mass645.26
IUPAC Name(3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[2-(2-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESCCC(C)[C@H](NCCc1ccccc1F)C(=O)N[C@]1(C(=O)NC(C(N)=O)[C@@H](C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C33H42Cl2FN5O3/c1-5-18(3)27(30(37)42)40-32(44)33(13-11-26-23(17-33)22-15-21(34)16-24(35)29(22)39-26)41-31(43)28(19(4)6-2)38-14-12-20-9-7-8-10-25(20)36/h7-10,15-16,18-19,27-28,38-39H,5-6,11-14,17H2,1-4H3,(H2,37,42)(H,40,44)(H,41,43)/t18-,19?,27?,28-,33+/m0/s1
InChIKeyMLMHVDXAGCIDFZ-RVRSQYOISA-N
XLogP5.22
TPSA129.11 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.64
LogP ≤ 55.22
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]-6,8-dichloro-3-[[(2S)-2-[2-(2-fluorophenyl)ethylamino]-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)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[2-(2-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[2-(2-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide (CID 11498331) is (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[2-(2-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[2-(2-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[2-(2-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide is CCC(C)[C@H](NCCc1ccccc1F)C(=O)N[C@]1(C(=O)NC(C(N)=O)[C@@H](C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1.
What is the InChIKey of (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[2-(2-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The InChIKey is MLMHVDXAGCIDFZ-RVRSQYOISA-N. The full InChI is InChI=1S/C33H42Cl2FN5O3/c1-5-18(3)27(30(37)42)40-32(44)33(13-11-26-23(17-33)22-15-21(34)16-24(35)29(22)39-26)41-31(43)28(19(4)6-2)38-14-12-20-9-7-8-10-25(20)36/h7-10,15-16,18-19,27-28,38-39H,5-6,11-14,17H2,1-4H3,(H2,37,42)(H,40,44)(H,41,43)/t18-,19?,27?,28-,33+/m0/s1.
What are the key properties of (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[2-(2-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
(3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[2-(2-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide has a molecular weight of 646.64 g/mol, XLogP of 5.22, 13 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]-6,8-dichloro-3-[[(2S)-2-[2-(2-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 11498331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).