(3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide

C34H40F5N5O4 — CID 11636110

IUPAC(3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESCCC(C)[C@H](NC(=O)Cc1c(F)cccc1F)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/C34H40F5N5O4/c1-5-17(3)27(30(40)46)43-32(48)33(14-13-25-21(16-33)19-9-7-10-22(29(19)41-25)34(37,38)39)44-31(47)28(18(4)6-2)42-26(45)15-20-23(35)11-8-12-24(20)36/h7-12,17-18,27-28,41H,5-6,13-16H2,1-4H3,(H2,40,46)(H,42,45)(H,43,48)(H,44,47)/t17-,18?,27?,28-,33+/m0/s1
InChIKeyFVXDTSPJLRASHT-FHHWMBSYSA-N
MW677.72 g/mol
LogP4.60
Rot. Bonds12

About (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2,6-difluorophenyl)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-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (PubChem CID 11636110) has the molecular formula C34H40F5N5O4 and a molecular weight of 677.72 g/mol. Its IUPAC name is (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2,6-difluorophenyl)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-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
PubChem CID11636110
Molecular FormulaC34H40F5N5O4
Molecular Weight677.72 g/mol
Exact Mass677.30
IUPAC Name(3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESCCC(C)[C@H](NC(=O)Cc1c(F)cccc1F)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/C34H40F5N5O4/c1-5-17(3)27(30(40)46)43-32(48)33(14-13-25-21(16-33)19-9-7-10-22(29(19)41-25)34(37,38)39)44-31(47)28(18(4)6-2)42-26(45)15-20-23(35)11-8-12-24(20)36/h7-12,17-18,27-28,41H,5-6,13-16H2,1-4H3,(H2,40,46)(H,42,45)(H,43,48)(H,44,47)/t17-,18?,27?,28-,33+/m0/s1
InChIKeyFVXDTSPJLRASHT-FHHWMBSYSA-N
XLogP4.60
TPSA146.18 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.72
LogP ≤ 54.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2,6-difluorophenyl)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-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (CID 11636110) is (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-[[(2S)-2-[[2-(2,6-difluorophenyl)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-(2,6-difluorophenyl)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-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide is CCC(C)[C@H](NC(=O)Cc1c(F)cccc1F)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-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The InChIKey is FVXDTSPJLRASHT-FHHWMBSYSA-N. The full InChI is InChI=1S/C34H40F5N5O4/c1-5-17(3)27(30(40)46)43-32(48)33(14-13-25-21(16-33)19-9-7-10-22(29(19)41-25)34(37,38)39)44-31(47)28(18(4)6-2)42-26(45)15-20-23(35)11-8-12-24(20)36/h7-12,17-18,27-28,41H,5-6,13-16H2,1-4H3,(H2,40,46)(H,42,45)(H,43,48)(H,44,47)/t17-,18?,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-(2,6-difluorophenyl)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-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide has a molecular weight of 677.72 g/mol, XLogP of 4.60, 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-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 11636110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).