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

C33H40Cl2FN5O4 — CID 11513062

IUPAC(3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-3-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESCCC(C)[C@H](NC(=O)CCc1ccc(F)cc1)C(=O)N[C@]1(C(=O)N[C@H](C(N)=O)C(C)C)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C33H40Cl2FN5O4/c1-5-18(4)28(39-26(42)11-8-19-6-9-21(36)10-7-19)31(44)41-33(32(45)40-27(17(2)3)30(37)43)13-12-25-23(16-33)22-14-20(34)15-24(35)29(22)38-25/h6-7,9-10,14-15,17-18,27-28,38H,5,8,11-13,16H2,1-4H3,(H2,37,43)(H,39,42)(H,40,45)(H,41,44)/t18?,27-,28-,33+/m0/s1
InChIKeyCRECTFMBEKRPNV-IRHJCDJSSA-N
MW660.62 g/mol
LogP4.75
Rot. Bonds12

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

(3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-3-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide (PubChem CID 11513062) has the molecular formula C33H40Cl2FN5O4 and a molecular weight of 660.62 g/mol. Its IUPAC name is (3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-3-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-3-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
PubChem CID11513062
Molecular FormulaC33H40Cl2FN5O4
Molecular Weight660.62 g/mol
Exact Mass659.24
IUPAC Name(3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-3-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESCCC(C)[C@H](NC(=O)CCc1ccc(F)cc1)C(=O)N[C@]1(C(=O)N[C@H](C(N)=O)C(C)C)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C33H40Cl2FN5O4/c1-5-18(4)28(39-26(42)11-8-19-6-9-21(36)10-7-19)31(44)41-33(32(45)40-27(17(2)3)30(37)43)13-12-25-23(16-33)22-14-20(34)15-24(35)29(22)38-25/h6-7,9-10,14-15,17-18,27-28,38H,5,8,11-13,16H2,1-4H3,(H2,37,43)(H,39,42)(H,40,45)(H,41,44)/t18?,27-,28-,33+/m0/s1
InChIKeyCRECTFMBEKRPNV-IRHJCDJSSA-N
XLogP4.75
TPSA146.18 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.62
LogP ≤ 54.75
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-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-3-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-3-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of (3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-3-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide (CID 11513062) is (3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-3-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-3-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for (3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-3-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide is CCC(C)[C@H](NC(=O)CCc1ccc(F)cc1)C(=O)N[C@]1(C(=O)N[C@H](C(N)=O)C(C)C)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1.
What is the InChIKey of (3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-3-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The InChIKey is CRECTFMBEKRPNV-IRHJCDJSSA-N. The full InChI is InChI=1S/C33H40Cl2FN5O4/c1-5-18(4)28(39-26(42)11-8-19-6-9-21(36)10-7-19)31(44)41-33(32(45)40-27(17(2)3)30(37)43)13-12-25-23(16-33)22-14-20(34)15-24(35)29(22)38-25/h6-7,9-10,14-15,17-18,27-28,38H,5,8,11-13,16H2,1-4H3,(H2,37,43)(H,39,42)(H,40,45)(H,41,44)/t18?,27-,28-,33+/m0/s1.
What are the key properties of (3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-3-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
(3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-3-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide has a molecular weight of 660.62 g/mol, XLogP of 4.75, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-3-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 11513062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).