(3R)-N-[(3S)-1-[2-(diethylamino)ethylamino]-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

C40H54F4N6O4 — CID 25102931

IUPAC(3R)-N-[(3S)-1-[2-(diethylamino)ethylamino]-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)NCCN(CC)CC)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
InChIInChI=1S/C40H54F4N6O4/c1-7-24(5)33(36(52)45-20-21-50(9-3)10-4)48-38(54)39(19-18-31-28(23-39)27-15-13-16-29(35(27)46-31)40(42,43)44)49-37(53)34(25(6)8-2)47-32(51)22-26-14-11-12-17-30(26)41/h11-17,24-25,33-34,46H,7-10,18-23H2,1-6H3,(H,45,52)(H,47,51)(H,48,54)(H,49,53)/t24-,25?,33?,34-,39+/m0/s1
InChIKeyLRHIIXPITULGBR-GYSLETOQSA-N
MW758.90 g/mol
LogP5.43
Rot. Bonds17

About (3R)-N-[(3S)-1-[2-(diethylamino)ethylamino]-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-(diethylamino)ethylamino]-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 25102931) has the molecular formula C40H54F4N6O4 and a molecular weight of 758.90 g/mol. Its IUPAC name is (3R)-N-[(3S)-1-[2-(diethylamino)ethylamino]-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-(diethylamino)ethylamino]-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 CID25102931
Molecular FormulaC40H54F4N6O4
Molecular Weight758.90 g/mol
Exact Mass758.41
IUPAC Name(3R)-N-[(3S)-1-[2-(diethylamino)ethylamino]-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)NCCN(CC)CC)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
InChIInChI=1S/C40H54F4N6O4/c1-7-24(5)33(36(52)45-20-21-50(9-3)10-4)48-38(54)39(19-18-31-28(23-39)27-15-13-16-29(35(27)46-31)40(42,43)44)49-37(53)34(25(6)8-2)47-32(51)22-26-14-11-12-17-30(26)41/h11-17,24-25,33-34,46H,7-10,18-23H2,1-6H3,(H,45,52)(H,47,51)(H,48,54)(H,49,53)/t24-,25?,33?,34-,39+/m0/s1
InChIKeyLRHIIXPITULGBR-GYSLETOQSA-N
XLogP5.43
TPSA135.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.90
LogP ≤ 55.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[2-(diethylamino)ethylamino]-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-(diethylamino)ethylamino]-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 25102931) is (3R)-N-[(3S)-1-[2-(diethylamino)ethylamino]-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-(diethylamino)ethylamino]-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-(diethylamino)ethylamino]-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)NCCN(CC)CC)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1.
What is the InChIKey of (3R)-N-[(3S)-1-[2-(diethylamino)ethylamino]-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 LRHIIXPITULGBR-GYSLETOQSA-N. The full InChI is InChI=1S/C40H54F4N6O4/c1-7-24(5)33(36(52)45-20-21-50(9-3)10-4)48-38(54)39(19-18-31-28(23-39)27-15-13-16-29(35(27)46-31)40(42,43)44)49-37(53)34(25(6)8-2)47-32(51)22-26-14-11-12-17-30(26)41/h11-17,24-25,33-34,46H,7-10,18-23H2,1-6H3,(H,45,52)(H,47,51)(H,48,54)(H,49,53)/t24-,25?,33?,34-,39+/m0/s1.
What are the key properties of (3R)-N-[(3S)-1-[2-(diethylamino)ethylamino]-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-(diethylamino)ethylamino]-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 758.90 g/mol, XLogP of 5.43, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3S)-1-[2-(diethylamino)ethylamino]-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 25102931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).