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

C30H31Cl2N5O5 — CID 67755477

IUPAC2-[(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
SMILESO=C(O)C[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H31Cl2N5O5/c31-21-10-9-17(13-22(21)32)33-30(42)37-16-24-20(19-6-1-2-7-23(19)34-24)15-26(37)29(41)36-12-4-8-25(36)28(40)35-11-3-5-18(35)14-27(38)39/h1-2,6-7,9-10,13,18,25-26,34H,3-5,8,11-12,14-16H2,(H,33,42)(H,38,39)/t18-,25+,26+/m0/s1
InChIKeyJAVFSBCLSIAHDF-FMLDBKJISA-N
MW612.51 g/mol
LogP4.89
Rot. Bonds5

About 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

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 (PubChem CID 67755477) has the molecular formula C30H31Cl2N5O5 and a molecular weight of 612.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID67755477
Molecular FormulaC30H31Cl2N5O5
Molecular Weight612.51 g/mol
Exact Mass611.17
IUPAC Name2-[(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
SMILESO=C(O)C[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H31Cl2N5O5/c31-21-10-9-17(13-22(21)32)33-30(42)37-16-24-20(19-6-1-2-7-23(19)34-24)15-26(37)29(41)36-12-4-8-25(36)28(40)35-11-3-5-18(35)14-27(38)39/h1-2,6-7,9-10,13,18,25-26,34H,3-5,8,11-12,14-16H2,(H,33,42)(H,38,39)/t18-,25+,26+/m0/s1
InChIKeyJAVFSBCLSIAHDF-FMLDBKJISA-N
XLogP4.89
TPSA126.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.51
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is JAVFSBCLSIAHDF-FMLDBKJISA-N. The full InChI is InChI=1S/C30H31Cl2N5O5/c31-21-10-9-17(13-22(21)32)33-30(42)37-16-24-20(19-6-1-2-7-23(19)34-24)15-26(37)29(41)36-12-4-8-25(36)28(40)35-11-3-5-18(35)14-27(38)39/h1-2,6-7,9-10,13,18,25-26,34H,3-5,8,11-12,14-16H2,(H,33,42)(H,38,39)/t18-,25+,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 612.51 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67755477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).