N-butan-2-yl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C30H36IN3O5S — CID 133153535

IUPACN-butan-2-yl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C30H36IN3O5S/c1-5-22(2)32-30(36)28(19-23-10-7-6-8-11-23)33(20-24-12-9-13-27(18-24)39-3)29(35)21-34(40(4,37)38)26-16-14-25(31)15-17-26/h6-18,22,28H,5,19-21H2,1-4H3,(H,32,36)
InChIKeyCDOSHRNTUKGHIZ-UHFFFAOYSA-N
MW677.61 g/mol
LogP4.62
Rot. Bonds13

About N-butan-2-yl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133153535) has the molecular formula C30H36IN3O5S and a molecular weight of 677.61 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133153535
Molecular FormulaC30H36IN3O5S
Molecular Weight677.61 g/mol
Exact Mass677.14
IUPAC NameN-butan-2-yl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C30H36IN3O5S/c1-5-22(2)32-30(36)28(19-23-10-7-6-8-11-23)33(20-24-12-9-13-27(18-24)39-3)29(35)21-34(40(4,37)38)26-16-14-25(31)15-17-26/h6-18,22,28H,5,19-21H2,1-4H3,(H,32,36)
InChIKeyCDOSHRNTUKGHIZ-UHFFFAOYSA-N
XLogP4.62
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.61
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125090477
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125107700
N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133153494
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125072335
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125101817
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125109991
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125095677
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132758955
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125111502
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125096949
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133153632
N-butan-2-yl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227862

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 133153535) is N-butan-2-yl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is CDOSHRNTUKGHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36IN3O5S/c1-5-22(2)32-30(36)28(19-23-10-7-6-8-11-23)33(20-24-12-9-13-27(18-24)39-3)29(35)21-34(40(4,37)38)26-16-14-25(31)15-17-26/h6-18,22,28H,5,19-21H2,1-4H3,(H,32,36).
What are the key properties of N-butan-2-yl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 677.61 g/mol, XLogP of 4.62, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133153535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).