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

C34H42Cl2FN5O4 — CID 11542061

IUPAC(3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[3-(2-fluorophenyl)propanoylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESCCC(C)[C@H](NC(=O)CCc1ccccc1F)C(=O)N[C@]1(C(=O)NC(C(N)=O)[C@@H](C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C34H42Cl2FN5O4/c1-5-18(3)28(31(38)44)41-33(46)34(14-13-26-23(17-34)22-15-21(35)16-24(36)30(22)39-26)42-32(45)29(19(4)6-2)40-27(43)12-11-20-9-7-8-10-25(20)37/h7-10,15-16,18-19,28-29,39H,5-6,11-14,17H2,1-4H3,(H2,38,44)(H,40,43)(H,41,46)(H,42,45)/t18-,19?,28?,29-,34+/m0/s1
InChIKeyVLARVSMGUOXFNC-HPEFULFFSA-N
MW674.65 g/mol
LogP5.14
Rot. Bonds13

About (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[3-(2-fluorophenyl)propanoylamino]-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-[3-(2-fluorophenyl)propanoylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide (PubChem CID 11542061) has the molecular formula C34H42Cl2FN5O4 and a molecular weight of 674.65 g/mol. Its IUPAC name is (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[3-(2-fluorophenyl)propanoylamino]-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-[3-(2-fluorophenyl)propanoylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
PubChem CID11542061
Molecular FormulaC34H42Cl2FN5O4
Molecular Weight674.65 g/mol
Exact Mass673.26
IUPAC Name(3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[3-(2-fluorophenyl)propanoylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESCCC(C)[C@H](NC(=O)CCc1ccccc1F)C(=O)N[C@]1(C(=O)NC(C(N)=O)[C@@H](C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C34H42Cl2FN5O4/c1-5-18(3)28(31(38)44)41-33(46)34(14-13-26-23(17-34)22-15-21(35)16-24(36)30(22)39-26)42-32(45)29(19(4)6-2)40-27(43)12-11-20-9-7-8-10-25(20)37/h7-10,15-16,18-19,28-29,39H,5-6,11-14,17H2,1-4H3,(H2,38,44)(H,40,43)(H,41,46)(H,42,45)/t18-,19?,28?,29-,34+/m0/s1
InChIKeyVLARVSMGUOXFNC-HPEFULFFSA-N
XLogP5.14
TPSA146.18 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.65
LogP ≤ 55.14
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-[3-(2-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-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[3-(2-fluorophenyl)propanoylamino]-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-[3-(2-fluorophenyl)propanoylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide (CID 11542061) is (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[3-(2-fluorophenyl)propanoylamino]-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-[3-(2-fluorophenyl)propanoylamino]-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-[3-(2-fluorophenyl)propanoylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide is CCC(C)[C@H](NC(=O)CCc1ccccc1F)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-[3-(2-fluorophenyl)propanoylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The InChIKey is VLARVSMGUOXFNC-HPEFULFFSA-N. The full InChI is InChI=1S/C34H42Cl2FN5O4/c1-5-18(3)28(31(38)44)41-33(46)34(14-13-26-23(17-34)22-15-21(35)16-24(36)30(22)39-26)42-32(45)29(19(4)6-2)40-27(43)12-11-20-9-7-8-10-25(20)37/h7-10,15-16,18-19,28-29,39H,5-6,11-14,17H2,1-4H3,(H2,38,44)(H,40,43)(H,41,46)(H,42,45)/t18-,19?,28?,29-,34+/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-[3-(2-fluorophenyl)propanoylamino]-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-[3-(2-fluorophenyl)propanoylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide has a molecular weight of 674.65 g/mol, XLogP of 5.14, 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-[3-(2-fluorophenyl)propanoylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 11542061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).