2-formamido-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfinyl-(2-methylbutyl)amino]-1-phenylbutan-2-yl]acetamide

C25H35N3O5S — CID 143383033

IUPAC2-formamido-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfinyl-(2-methylbutyl)amino]-1-phenylbutan-2-yl]acetamide
SMILESCCC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)CNC=O)S(=O)c1ccc(OC)cc1
InChIInChI=1S/C25H35N3O5S/c1-4-19(2)16-28(34(32)22-12-10-21(33-3)11-13-22)17-24(30)23(27-25(31)15-26-18-29)14-20-8-6-5-7-9-20/h5-13,18-19,23-24,30H,4,14-17H2,1-3H3,(H,26,29)(H,27,31)
InChIKeyCLIONQPLDZSTHQ-UHFFFAOYSA-N
MW489.64 g/mol
LogP1.90
Rot. Bonds15

About 2-formamido-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfinyl-(2-methylbutyl)amino]-1-phenylbutan-2-yl]acetamide

2-formamido-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfinyl-(2-methylbutyl)amino]-1-phenylbutan-2-yl]acetamide (PubChem CID 143383033) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-formamido-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfinyl-(2-methylbutyl)amino]-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-formamido-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfinyl-(2-methylbutyl)amino]-1-phenylbutan-2-yl]acetamide
PubChem CID143383033
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Name2-formamido-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfinyl-(2-methylbutyl)amino]-1-phenylbutan-2-yl]acetamide
SMILESCCC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)CNC=O)S(=O)c1ccc(OC)cc1
InChIInChI=1S/C25H35N3O5S/c1-4-19(2)16-28(34(32)22-12-10-21(33-3)11-13-22)17-24(30)23(27-25(31)15-26-18-29)14-20-8-6-5-7-9-20/h5-13,18-19,23-24,30H,4,14-17H2,1-3H3,(H,26,29)(H,27,31)
InChIKeyCLIONQPLDZSTHQ-UHFFFAOYSA-N
XLogP1.90
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]propanoate
CID 25094529
3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide
CID 44581977
2-[(2,2-dichloroacetyl)amino]ethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate
CID 25095083
3-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-1-phenylurea
CID 54492238
2-formamidoethyl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 145484338
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
CID 5276500
benzyl N-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butyl]-N-[(2S)-2-methylbutyl]carbamate
CID 166867622
[(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate
CID 70289187
2-(2-oxoimidazolidin-1-yl)ethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57411977
4-[benzyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid
CID 143767179
N-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide
CID 68608939
(5R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide
CID 70286314

Frequently Asked Questions

What is the IUPAC name of 2-formamido-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfinyl-(2-methylbutyl)amino]-1-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-formamido-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfinyl-(2-methylbutyl)amino]-1-phenylbutan-2-yl]acetamide (CID 143383033) is 2-formamido-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfinyl-(2-methylbutyl)amino]-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-formamido-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfinyl-(2-methylbutyl)amino]-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-formamido-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfinyl-(2-methylbutyl)amino]-1-phenylbutan-2-yl]acetamide is CCC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)CNC=O)S(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-formamido-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfinyl-(2-methylbutyl)amino]-1-phenylbutan-2-yl]acetamide?
The InChIKey is CLIONQPLDZSTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-4-19(2)16-28(34(32)22-12-10-21(33-3)11-13-22)17-24(30)23(27-25(31)15-26-18-29)14-20-8-6-5-7-9-20/h5-13,18-19,23-24,30H,4,14-17H2,1-3H3,(H,26,29)(H,27,31).
What are the key properties of 2-formamido-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfinyl-(2-methylbutyl)amino]-1-phenylbutan-2-yl]acetamide?
2-formamido-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfinyl-(2-methylbutyl)amino]-1-phenylbutan-2-yl]acetamide has a molecular weight of 489.64 g/mol, XLogP of 1.90, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfinyl-(2-methylbutyl)amino]-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 143383033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).