2,3-bis[[(2S)-2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]-4-methylpentanedioic acid

C44H38Cl4N4O10 — CID 87892692

IUPAC2,3-bis[[(2S)-2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]-4-methylpentanedioic acid
SMILESCc1c([C@H](C)C(=O)NC(C(=O)O)C(NC(=O)[C@@H](C)c2c(C)n(C(=O)c3ccc(Cl)c(Cl)c3)c3ccc(O)cc23)C(C)C(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C44H38Cl4N4O10/c1-18(35-21(4)51(33-12-8-25(53)16-27(33)35)41(57)23-6-10-29(45)31(47)14-23)39(55)49-37(20(3)43(59)60)38(44(61)62)50-40(56)19(2)36-22(5)52(34-13-9-26(54)17-28(34)36)42(58)24-7-11-30(46)32(48)15-24/h6-20,37-38,53-54H,1-5H3,(H,49,55)(H,50,56)(H,59,60)(H,61,62)/t18-,19-,20?,37?,38?/m0/s1
InChIKeyIENWMPCPOYAICB-GMDFHNQBSA-N
MW924.62 g/mol
LogP8.30
Rot. Bonds12

About 2,3-bis[[(2S)-2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]-4-methylpentanedioic acid

2,3-bis[[(2S)-2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]-4-methylpentanedioic acid (PubChem CID 87892692) has the molecular formula C44H38Cl4N4O10 and a molecular weight of 924.62 g/mol. Its IUPAC name is 2,3-bis[[(2S)-2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]-4-methylpentanedioic acid.

Molecular Properties

Compound Name2,3-bis[[(2S)-2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]-4-methylpentanedioic acid
PubChem CID87892692
Molecular FormulaC44H38Cl4N4O10
Molecular Weight924.62 g/mol
Exact Mass922.13
IUPAC Name2,3-bis[[(2S)-2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]-4-methylpentanedioic acid
SMILESCc1c([C@H](C)C(=O)NC(C(=O)O)C(NC(=O)[C@@H](C)c2c(C)n(C(=O)c3ccc(Cl)c(Cl)c3)c3ccc(O)cc23)C(C)C(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C44H38Cl4N4O10/c1-18(35-21(4)51(33-12-8-25(53)16-27(33)35)41(57)23-6-10-29(45)31(47)14-23)39(55)49-37(20(3)43(59)60)38(44(61)62)50-40(56)19(2)36-22(5)52(34-13-9-26(54)17-28(34)36)42(58)24-7-11-30(46)32(48)15-24/h6-20,37-38,53-54H,1-5H3,(H,49,55)(H,50,56)(H,59,60)(H,61,62)/t18-,19-,20?,37?,38?/m0/s1
InChIKeyIENWMPCPOYAICB-GMDFHNQBSA-N
XLogP8.30
TPSA217.26 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.62
LogP ≤ 58.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(2S)-2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]-4-methylpentanedioic acid?
The IUPAC name of 2,3-bis[[(2S)-2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]-4-methylpentanedioic acid (CID 87892692) is 2,3-bis[[(2S)-2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]-4-methylpentanedioic acid.
What is the SMILES notation for 2,3-bis[[(2S)-2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]-4-methylpentanedioic acid?
The canonical SMILES for 2,3-bis[[(2S)-2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]-4-methylpentanedioic acid is Cc1c([C@H](C)C(=O)NC(C(=O)O)C(NC(=O)[C@@H](C)c2c(C)n(C(=O)c3ccc(Cl)c(Cl)c3)c3ccc(O)cc23)C(C)C(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2,3-bis[[(2S)-2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]-4-methylpentanedioic acid?
The InChIKey is IENWMPCPOYAICB-GMDFHNQBSA-N. The full InChI is InChI=1S/C44H38Cl4N4O10/c1-18(35-21(4)51(33-12-8-25(53)16-27(33)35)41(57)23-6-10-29(45)31(47)14-23)39(55)49-37(20(3)43(59)60)38(44(61)62)50-40(56)19(2)36-22(5)52(34-13-9-26(54)17-28(34)36)42(58)24-7-11-30(46)32(48)15-24/h6-20,37-38,53-54H,1-5H3,(H,49,55)(H,50,56)(H,59,60)(H,61,62)/t18-,19-,20?,37?,38?/m0/s1.
What are the key properties of 2,3-bis[[(2S)-2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]-4-methylpentanedioic acid?
2,3-bis[[(2S)-2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]-4-methylpentanedioic acid has a molecular weight of 924.62 g/mol, XLogP of 8.30, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(2S)-2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]-4-methylpentanedioic acid is sourced from PubChem (CID 87892692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).