(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(9-propan-2-yl-5,6,7,8-tetrahydrocarbazol-3-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid

C30H34ClN5O4 — CID 130278553

IUPAC(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(9-propan-2-yl-5,6,7,8-tetrahydrocarbazol-3-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
SMILESCC(C)n1c2c(c3cc(Nc4nc(=O)n([C@@H](C)[C@@H](C)C(=O)O)c(=O)n4Cc4ccc(Cl)cc4)ccc31)CCCC2
InChIInChI=1S/C30H34ClN5O4/c1-17(2)35-25-8-6-5-7-23(25)24-15-22(13-14-26(24)35)32-28-33-29(39)36(19(4)18(3)27(37)38)30(40)34(28)16-20-9-11-21(31)12-10-20/h9-15,17-19H,5-8,16H2,1-4H3,(H,37,38)(H,32,33,39)/t18-,19+/m1/s1
InChIKeySLRQVYFVXJKXNC-MOPGFXCFSA-N
MW564.09 g/mol
LogP5.55
Rot. Bonds8

About (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(9-propan-2-yl-5,6,7,8-tetrahydrocarbazol-3-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid

(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(9-propan-2-yl-5,6,7,8-tetrahydrocarbazol-3-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid (PubChem CID 130278553) has the molecular formula C30H34ClN5O4 and a molecular weight of 564.09 g/mol. Its IUPAC name is (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(9-propan-2-yl-5,6,7,8-tetrahydrocarbazol-3-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(9-propan-2-yl-5,6,7,8-tetrahydrocarbazol-3-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
PubChem CID130278553
Molecular FormulaC30H34ClN5O4
Molecular Weight564.09 g/mol
Exact Mass563.23
IUPAC Name(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(9-propan-2-yl-5,6,7,8-tetrahydrocarbazol-3-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
SMILESCC(C)n1c2c(c3cc(Nc4nc(=O)n([C@@H](C)[C@@H](C)C(=O)O)c(=O)n4Cc4ccc(Cl)cc4)ccc31)CCCC2
InChIInChI=1S/C30H34ClN5O4/c1-17(2)35-25-8-6-5-7-23(25)24-15-22(13-14-26(24)35)32-28-33-29(39)36(19(4)18(3)27(37)38)30(40)34(28)16-20-9-11-21(31)12-10-20/h9-15,17-19H,5-8,16H2,1-4H3,(H,37,38)(H,32,33,39)/t18-,19+/m1/s1
InChIKeySLRQVYFVXJKXNC-MOPGFXCFSA-N
XLogP5.55
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.09
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(9-propan-2-yl-5,6,7,8-tetrahydrocarbazol-3-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid 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 (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(9-propan-2-yl-5,6,7,8-tetrahydrocarbazol-3-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
The IUPAC name of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(9-propan-2-yl-5,6,7,8-tetrahydrocarbazol-3-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid (CID 130278553) is (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(9-propan-2-yl-5,6,7,8-tetrahydrocarbazol-3-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(9-propan-2-yl-5,6,7,8-tetrahydrocarbazol-3-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
The canonical SMILES for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(9-propan-2-yl-5,6,7,8-tetrahydrocarbazol-3-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid is CC(C)n1c2c(c3cc(Nc4nc(=O)n([C@@H](C)[C@@H](C)C(=O)O)c(=O)n4Cc4ccc(Cl)cc4)ccc31)CCCC2.
What is the InChIKey of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(9-propan-2-yl-5,6,7,8-tetrahydrocarbazol-3-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
The InChIKey is SLRQVYFVXJKXNC-MOPGFXCFSA-N. The full InChI is InChI=1S/C30H34ClN5O4/c1-17(2)35-25-8-6-5-7-23(25)24-15-22(13-14-26(24)35)32-28-33-29(39)36(19(4)18(3)27(37)38)30(40)34(28)16-20-9-11-21(31)12-10-20/h9-15,17-19H,5-8,16H2,1-4H3,(H,37,38)(H,32,33,39)/t18-,19+/m1/s1.
What are the key properties of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(9-propan-2-yl-5,6,7,8-tetrahydrocarbazol-3-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(9-propan-2-yl-5,6,7,8-tetrahydrocarbazol-3-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid has a molecular weight of 564.09 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(9-propan-2-yl-5,6,7,8-tetrahydrocarbazol-3-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 130278553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).