2-[3-[[(4S)-5-[(4-carbamoyl-1,1-dioxothian-4-yl)amino]-5-oxo-4-[(4-phenoxybenzoyl)amino]pentyl]carbamoyl]phenoxy]acetic acid

C33H36N4O10S — CID 46889223

IUPAC2-[3-[[(4S)-5-[(4-carbamoyl-1,1-dioxothian-4-yl)amino]-5-oxo-4-[(4-phenoxybenzoyl)amino]pentyl]carbamoyl]phenoxy]acetic acid
SMILESNC(=O)C1(NC(=O)[C@H](CCCNC(=O)c2cccc(OCC(=O)O)c2)NC(=O)c2ccc(Oc3ccccc3)cc2)CCS(=O)(=O)CC1
InChIInChI=1S/C33H36N4O10S/c34-32(43)33(15-18-48(44,45)19-16-33)37-31(42)27(10-5-17-35-29(40)23-6-4-9-26(20-23)46-21-28(38)39)36-30(41)22-11-13-25(14-12-22)47-24-7-2-1-3-8-24/h1-4,6-9,11-14,20,27H,5,10,15-19,21H2,(H2,34,43)(H,35,40)(H,36,41)(H,37,42)(H,38,39)/t27-/m0/s1
InChIKeyMMAADPVDVROCJW-MHZLTWQESA-N
MW680.74 g/mol
LogP1.80
Rot. Bonds15

About 2-[3-[[(4S)-5-[(4-carbamoyl-1,1-dioxothian-4-yl)amino]-5-oxo-4-[(4-phenoxybenzoyl)amino]pentyl]carbamoyl]phenoxy]acetic acid

2-[3-[[(4S)-5-[(4-carbamoyl-1,1-dioxothian-4-yl)amino]-5-oxo-4-[(4-phenoxybenzoyl)amino]pentyl]carbamoyl]phenoxy]acetic acid (PubChem CID 46889223) has the molecular formula C33H36N4O10S and a molecular weight of 680.74 g/mol. Its IUPAC name is 2-[3-[[(4S)-5-[(4-carbamoyl-1,1-dioxothian-4-yl)amino]-5-oxo-4-[(4-phenoxybenzoyl)amino]pentyl]carbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(4S)-5-[(4-carbamoyl-1,1-dioxothian-4-yl)amino]-5-oxo-4-[(4-phenoxybenzoyl)amino]pentyl]carbamoyl]phenoxy]acetic acid
PubChem CID46889223
Molecular FormulaC33H36N4O10S
Molecular Weight680.74 g/mol
Exact Mass680.22
IUPAC Name2-[3-[[(4S)-5-[(4-carbamoyl-1,1-dioxothian-4-yl)amino]-5-oxo-4-[(4-phenoxybenzoyl)amino]pentyl]carbamoyl]phenoxy]acetic acid
SMILESNC(=O)C1(NC(=O)[C@H](CCCNC(=O)c2cccc(OCC(=O)O)c2)NC(=O)c2ccc(Oc3ccccc3)cc2)CCS(=O)(=O)CC1
InChIInChI=1S/C33H36N4O10S/c34-32(43)33(15-18-48(44,45)19-16-33)37-31(42)27(10-5-17-35-29(40)23-6-4-9-26(20-23)46-21-28(38)39)36-30(41)22-11-13-25(14-12-22)47-24-7-2-1-3-8-24/h1-4,6-9,11-14,20,27H,5,10,15-19,21H2,(H2,34,43)(H,35,40)(H,36,41)(H,37,42)(H,38,39)/t27-/m0/s1
InChIKeyMMAADPVDVROCJW-MHZLTWQESA-N
XLogP1.80
TPSA220.29 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.74
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3-[[(4S)-5-[(4-carbamoyl-1,1-dioxothian-4-yl)amino]-5-oxo-4-[(4-phenoxybenzoyl)amino]pentyl]carbamoyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[[(4S)-4-[(3-benzoylpyridine-2-carbonyl)amino]-5-[(1-carbamoylcyclohexyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid
CID 46889219
2-[3-[(1-carbamoylcyclopentyl)methylcarbamoyl]phenoxy]acetic acid
CID 119185603
2-[3-(2-methoxyethylcarbamoyl)phenoxy]acetic acid
CID 28762787
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenoxybenzamide
CID 7770326
methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate
CID 11061840
5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid
CID 104682792
methyl (2S)-3-hydroxy-2-[(3-phenoxybenzoyl)amino]propanoate
CID 9277490
2-[3-[[2-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]phenoxy]acetic acid
CID 153363804
2-[3-[(1-cyclopropylcyclobutyl)methylcarbamoyl]phenoxy]acetic acid
CID 120699051
2-[3-[[1-(2-methylphenyl)cyclopropyl]methylcarbamoyl]phenoxy]acetic acid
CID 119183964
3-[(3-phenoxybenzoyl)amino]propane-1-sulfonic acid
CID 18948300
1-[[(2S)-2-methyl-4-phenoxybutanoyl]amino]cyclopentane-1-carboxamide
CID 97087003

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4S)-5-[(4-carbamoyl-1,1-dioxothian-4-yl)amino]-5-oxo-4-[(4-phenoxybenzoyl)amino]pentyl]carbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(4S)-5-[(4-carbamoyl-1,1-dioxothian-4-yl)amino]-5-oxo-4-[(4-phenoxybenzoyl)amino]pentyl]carbamoyl]phenoxy]acetic acid (CID 46889223) is 2-[3-[[(4S)-5-[(4-carbamoyl-1,1-dioxothian-4-yl)amino]-5-oxo-4-[(4-phenoxybenzoyl)amino]pentyl]carbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(4S)-5-[(4-carbamoyl-1,1-dioxothian-4-yl)amino]-5-oxo-4-[(4-phenoxybenzoyl)amino]pentyl]carbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(4S)-5-[(4-carbamoyl-1,1-dioxothian-4-yl)amino]-5-oxo-4-[(4-phenoxybenzoyl)amino]pentyl]carbamoyl]phenoxy]acetic acid is NC(=O)C1(NC(=O)[C@H](CCCNC(=O)c2cccc(OCC(=O)O)c2)NC(=O)c2ccc(Oc3ccccc3)cc2)CCS(=O)(=O)CC1.
What is the InChIKey of 2-[3-[[(4S)-5-[(4-carbamoyl-1,1-dioxothian-4-yl)amino]-5-oxo-4-[(4-phenoxybenzoyl)amino]pentyl]carbamoyl]phenoxy]acetic acid?
The InChIKey is MMAADPVDVROCJW-MHZLTWQESA-N. The full InChI is InChI=1S/C33H36N4O10S/c34-32(43)33(15-18-48(44,45)19-16-33)37-31(42)27(10-5-17-35-29(40)23-6-4-9-26(20-23)46-21-28(38)39)36-30(41)22-11-13-25(14-12-22)47-24-7-2-1-3-8-24/h1-4,6-9,11-14,20,27H,5,10,15-19,21H2,(H2,34,43)(H,35,40)(H,36,41)(H,37,42)(H,38,39)/t27-/m0/s1.
What are the key properties of 2-[3-[[(4S)-5-[(4-carbamoyl-1,1-dioxothian-4-yl)amino]-5-oxo-4-[(4-phenoxybenzoyl)amino]pentyl]carbamoyl]phenoxy]acetic acid?
2-[3-[[(4S)-5-[(4-carbamoyl-1,1-dioxothian-4-yl)amino]-5-oxo-4-[(4-phenoxybenzoyl)amino]pentyl]carbamoyl]phenoxy]acetic acid has a molecular weight of 680.74 g/mol, XLogP of 1.80, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(4S)-5-[(4-carbamoyl-1,1-dioxothian-4-yl)amino]-5-oxo-4-[(4-phenoxybenzoyl)amino]pentyl]carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 46889223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).