(4S)-5-amino-4-[[(2S)-2-[[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

C30H34Cl2N6O6 — CID 67754810

IUPAC(4S)-5-amino-4-[[(2S)-2-[[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C30H34Cl2N6O6/c1-15(2)11-23(28(42)36-22(27(33)41)9-10-26(39)40)37-29(43)25-13-18-17-5-3-4-6-21(17)35-24(18)14-38(25)30(44)34-16-7-8-19(31)20(32)12-16/h3-8,12,15,22-23,25,35H,9-11,13-14H2,1-2H3,(H2,33,41)(H,34,44)(H,36,42)(H,37,43)(H,39,40)/t22-,23-,25+/m0/s1
InChIKeyYKZYMXZFNISCKI-SONWIMMPSA-N
MW645.54 g/mol
LogP3.80
Rot. Bonds11

About (4S)-5-amino-4-[[(2S)-2-[[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-2-[[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 67754810) has the molecular formula C30H34Cl2N6O6 and a molecular weight of 645.54 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-2-[[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[(2S)-2-[[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
PubChem CID67754810
Molecular FormulaC30H34Cl2N6O6
Molecular Weight645.54 g/mol
Exact Mass644.19
IUPAC Name(4S)-5-amino-4-[[(2S)-2-[[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C30H34Cl2N6O6/c1-15(2)11-23(28(42)36-22(27(33)41)9-10-26(39)40)37-29(43)25-13-18-17-5-3-4-6-21(17)35-24(18)14-38(25)30(44)34-16-7-8-19(31)20(32)12-16/h3-8,12,15,22-23,25,35H,9-11,13-14H2,1-2H3,(H2,33,41)(H,34,44)(H,36,42)(H,37,43)(H,39,40)/t22-,23-,25+/m0/s1
InChIKeyYKZYMXZFNISCKI-SONWIMMPSA-N
XLogP3.80
TPSA186.72 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.54
LogP ≤ 53.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-5-amino-4-[[(2S)-2-[[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-2-[[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[(2S)-2-[[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 67754810) is (4S)-5-amino-4-[[(2S)-2-[[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[(2S)-2-[[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[(2S)-2-[[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCC(=O)O)C(N)=O.
What is the InChIKey of (4S)-5-amino-4-[[(2S)-2-[[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is YKZYMXZFNISCKI-SONWIMMPSA-N. The full InChI is InChI=1S/C30H34Cl2N6O6/c1-15(2)11-23(28(42)36-22(27(33)41)9-10-26(39)40)37-29(43)25-13-18-17-5-3-4-6-21(17)35-24(18)14-38(25)30(44)34-16-7-8-19(31)20(32)12-16/h3-8,12,15,22-23,25,35H,9-11,13-14H2,1-2H3,(H2,33,41)(H,34,44)(H,36,42)(H,37,43)(H,39,40)/t22-,23-,25+/m0/s1.
What are the key properties of (4S)-5-amino-4-[[(2S)-2-[[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[(2S)-2-[[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 645.54 g/mol, XLogP of 3.80, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[(2S)-2-[[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67754810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).