(2S)-2-[[(1S)-1-carboxybutyl]carbamoyloxy]-6-[[4-chloro-2-[4-[(4-iodobenzoyl)amino]butoxy]benzoyl]amino]hexanoic acid

C30H37ClIN3O9 — CID 158215107

IUPAC(2S)-2-[[(1S)-1-carboxybutyl]carbamoyloxy]-6-[[4-chloro-2-[4-[(4-iodobenzoyl)amino]butoxy]benzoyl]amino]hexanoic acid
SMILESCCC[C@H](NC(=O)O[C@@H](CCCCNC(=O)c1ccc(Cl)cc1OCCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C30H37ClIN3O9/c1-2-7-23(28(38)39)35-30(42)44-24(29(40)41)8-3-4-15-34-27(37)22-14-11-20(31)18-25(22)43-17-6-5-16-33-26(36)19-9-12-21(32)13-10-19/h9-14,18,23-24H,2-8,15-17H2,1H3,(H,33,36)(H,34,37)(H,35,42)(H,38,39)(H,40,41)/t23-,24-/m0/s1
InChIKeyLFODOTVLTIOXQA-ZEQRLZLVSA-N
MW746.00 g/mol
LogP4.87
Rot. Bonds19

About (2S)-2-[[(1S)-1-carboxybutyl]carbamoyloxy]-6-[[4-chloro-2-[4-[(4-iodobenzoyl)amino]butoxy]benzoyl]amino]hexanoic acid

(2S)-2-[[(1S)-1-carboxybutyl]carbamoyloxy]-6-[[4-chloro-2-[4-[(4-iodobenzoyl)amino]butoxy]benzoyl]amino]hexanoic acid (PubChem CID 158215107) has the molecular formula C30H37ClIN3O9 and a molecular weight of 746.00 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxybutyl]carbamoyloxy]-6-[[4-chloro-2-[4-[(4-iodobenzoyl)amino]butoxy]benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxybutyl]carbamoyloxy]-6-[[4-chloro-2-[4-[(4-iodobenzoyl)amino]butoxy]benzoyl]amino]hexanoic acid
PubChem CID158215107
Molecular FormulaC30H37ClIN3O9
Molecular Weight746.00 g/mol
Exact Mass745.13
IUPAC Name(2S)-2-[[(1S)-1-carboxybutyl]carbamoyloxy]-6-[[4-chloro-2-[4-[(4-iodobenzoyl)amino]butoxy]benzoyl]amino]hexanoic acid
SMILESCCC[C@H](NC(=O)O[C@@H](CCCCNC(=O)c1ccc(Cl)cc1OCCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C30H37ClIN3O9/c1-2-7-23(28(38)39)35-30(42)44-24(29(40)41)8-3-4-15-34-27(37)22-14-11-20(31)18-25(22)43-17-6-5-16-33-26(36)19-9-12-21(32)13-10-19/h9-14,18,23-24H,2-8,15-17H2,1H3,(H,33,36)(H,34,37)(H,35,42)(H,38,39)(H,40,41)/t23-,24-/m0/s1
InChIKeyLFODOTVLTIOXQA-ZEQRLZLVSA-N
XLogP4.87
TPSA180.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.00
LogP ≤ 54.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid
CID 145069158
2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide
CID 101292833
2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide
CID 101292977
2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide
CID 101292937
1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293047
2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide
CID 101293119
1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide
CID 101292840
2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide
CID 101293122
1-N,4-N-didodecyl-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293031
1-N,4-N-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293037
(2R)-2-[(4-chloro-2-methylbenzoyl)amino]pentanoic acid
CID 114027907
6-[(4-chloro-2-ethoxybenzoyl)amino]hexanoic acid
CID 120522449

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxybutyl]carbamoyloxy]-6-[[4-chloro-2-[4-[(4-iodobenzoyl)amino]butoxy]benzoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxybutyl]carbamoyloxy]-6-[[4-chloro-2-[4-[(4-iodobenzoyl)amino]butoxy]benzoyl]amino]hexanoic acid (CID 158215107) is (2S)-2-[[(1S)-1-carboxybutyl]carbamoyloxy]-6-[[4-chloro-2-[4-[(4-iodobenzoyl)amino]butoxy]benzoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxybutyl]carbamoyloxy]-6-[[4-chloro-2-[4-[(4-iodobenzoyl)amino]butoxy]benzoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxybutyl]carbamoyloxy]-6-[[4-chloro-2-[4-[(4-iodobenzoyl)amino]butoxy]benzoyl]amino]hexanoic acid is CCC[C@H](NC(=O)O[C@@H](CCCCNC(=O)c1ccc(Cl)cc1OCCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxybutyl]carbamoyloxy]-6-[[4-chloro-2-[4-[(4-iodobenzoyl)amino]butoxy]benzoyl]amino]hexanoic acid?
The InChIKey is LFODOTVLTIOXQA-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H37ClIN3O9/c1-2-7-23(28(38)39)35-30(42)44-24(29(40)41)8-3-4-15-34-27(37)22-14-11-20(31)18-25(22)43-17-6-5-16-33-26(36)19-9-12-21(32)13-10-19/h9-14,18,23-24H,2-8,15-17H2,1H3,(H,33,36)(H,34,37)(H,35,42)(H,38,39)(H,40,41)/t23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxybutyl]carbamoyloxy]-6-[[4-chloro-2-[4-[(4-iodobenzoyl)amino]butoxy]benzoyl]amino]hexanoic acid?
(2S)-2-[[(1S)-1-carboxybutyl]carbamoyloxy]-6-[[4-chloro-2-[4-[(4-iodobenzoyl)amino]butoxy]benzoyl]amino]hexanoic acid has a molecular weight of 746.00 g/mol, XLogP of 4.87, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxybutyl]carbamoyloxy]-6-[[4-chloro-2-[4-[(4-iodobenzoyl)amino]butoxy]benzoyl]amino]hexanoic acid is sourced from PubChem (CID 158215107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).