(3R,4R)-1-[(2S)-1-[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-3,4-dicarboxylic acid

C30H29Cl2N5O7 — CID 67755050

IUPAC(3R,4R)-1-[(2S)-1-[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-3,4-dicarboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)[C@@H]2CCCN2C(=O)[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)C[C@@H]1C(=O)O
InChIInChI=1S/C30H29Cl2N5O7/c31-20-8-7-15(10-21(20)32)33-30(44)37-14-23-17(16-4-1-2-5-22(16)34-23)11-25(37)27(39)36-9-3-6-24(36)26(38)35-12-18(28(40)41)19(13-35)29(42)43/h1-2,4-5,7-8,10,18-19,24-25,34H,3,6,9,11-14H2,(H,33,44)(H,40,41)(H,42,43)/t18-,19-,24-,25+/m0/s1
InChIKeyAEISSHUAZJAXIH-QXVOXHNYSA-N
MW642.50 g/mol
LogP3.67
Rot. Bonds5

About (3R,4R)-1-[(2S)-1-[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-3,4-dicarboxylic acid

(3R,4R)-1-[(2S)-1-[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-3,4-dicarboxylic acid (PubChem CID 67755050) has the molecular formula C30H29Cl2N5O7 and a molecular weight of 642.50 g/mol. Its IUPAC name is (3R,4R)-1-[(2S)-1-[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[(2S)-1-[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-3,4-dicarboxylic acid
PubChem CID67755050
Molecular FormulaC30H29Cl2N5O7
Molecular Weight642.50 g/mol
Exact Mass641.14
IUPAC Name(3R,4R)-1-[(2S)-1-[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-3,4-dicarboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)[C@@H]2CCCN2C(=O)[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)C[C@@H]1C(=O)O
InChIInChI=1S/C30H29Cl2N5O7/c31-20-8-7-15(10-21(20)32)33-30(44)37-14-23-17(16-4-1-2-5-22(16)34-23)11-25(37)27(39)36-9-3-6-24(36)26(38)35-12-18(28(40)41)19(13-35)29(42)43/h1-2,4-5,7-8,10,18-19,24-25,34H,3,6,9,11-14H2,(H,33,44)(H,40,41)(H,42,43)/t18-,19-,24-,25+/m0/s1
InChIKeyAEISSHUAZJAXIH-QXVOXHNYSA-N
XLogP3.67
TPSA163.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.50
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-1-[(2R)-1-[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]acetic acid
CID 67755477
N-naphthalen-2-yl-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidine-1-carboxamide
CID 19006871
(3,4-dichlorophenyl) (3R)-3-[(2S)-2-(3-phenylmethoxycarbonylpiperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67755516
(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
(2S)-1-[(3,4-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61137254
(2R)-1-[(3,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 79034954
[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 55615872
N-(3,4-dichlorophenyl)-1-[(dimethylamino)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 44533104
2,2-dimethyl-1-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 55572930
methyl 1-[(3,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylate
CID 78915612
(3R)-N-(3,4-dichlorophenyl)-3-hydroxypiperidine-1-carboxamide
CID 40973267
2-chloro-5-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 62123451

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(2S)-1-[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-3,4-dicarboxylic acid?
The IUPAC name of (3R,4R)-1-[(2S)-1-[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-3,4-dicarboxylic acid (CID 67755050) is (3R,4R)-1-[(2S)-1-[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-3,4-dicarboxylic acid.
What is the SMILES notation for (3R,4R)-1-[(2S)-1-[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-3,4-dicarboxylic acid?
The canonical SMILES for (3R,4R)-1-[(2S)-1-[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-3,4-dicarboxylic acid is O=C(O)[C@H]1CN(C(=O)[C@@H]2CCCN2C(=O)[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4R)-1-[(2S)-1-[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-3,4-dicarboxylic acid?
The InChIKey is AEISSHUAZJAXIH-QXVOXHNYSA-N. The full InChI is InChI=1S/C30H29Cl2N5O7/c31-20-8-7-15(10-21(20)32)33-30(44)37-14-23-17(16-4-1-2-5-22(16)34-23)11-25(37)27(39)36-9-3-6-24(36)26(38)35-12-18(28(40)41)19(13-35)29(42)43/h1-2,4-5,7-8,10,18-19,24-25,34H,3,6,9,11-14H2,(H,33,44)(H,40,41)(H,42,43)/t18-,19-,24-,25+/m0/s1.
What are the key properties of (3R,4R)-1-[(2S)-1-[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-3,4-dicarboxylic acid?
(3R,4R)-1-[(2S)-1-[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-3,4-dicarboxylic acid has a molecular weight of 642.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(2S)-1-[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-3,4-dicarboxylic acid is sourced from PubChem (CID 67755050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).