(2R)-2-[[[[2-(1-adamantyl)acetyl]amino]-aminomethylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide

C31H40N4O4 — CID 90285332

IUPAC(2R)-2-[[[[2-(1-adamantyl)acetyl]amino]-aminomethylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
SMILESCOc1ccc(CNC(=O)[C@@H](Cc2ccccc2)/N=C(\N)NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C31H40N4O4/c1-38-26-9-8-21(14-27(26)39-2)19-33-29(37)25(13-20-6-4-3-5-7-20)34-30(32)35-28(36)18-31-15-22-10-23(16-31)12-24(11-22)17-31/h3-9,14,22-25H,10-13,15-19H2,1-2H3,(H,33,37)(H3,32,34,35,36)/t22?,23?,24?,25-,31?/m1/s1
InChIKeyRYELIVWAMTYYJC-BLVCCSLHSA-N
MW532.69 g/mol
LogP3.97
Rot. Bonds10

About (2R)-2-[[[[2-(1-adamantyl)acetyl]amino]-aminomethylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide

(2R)-2-[[[[2-(1-adamantyl)acetyl]amino]-aminomethylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide (PubChem CID 90285332) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is (2R)-2-[[[[2-(1-adamantyl)acetyl]amino]-aminomethylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[[[2-(1-adamantyl)acetyl]amino]-aminomethylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
PubChem CID90285332
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Name(2R)-2-[[[[2-(1-adamantyl)acetyl]amino]-aminomethylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
SMILESCOc1ccc(CNC(=O)[C@@H](Cc2ccccc2)/N=C(\N)NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C31H40N4O4/c1-38-26-9-8-21(14-27(26)39-2)19-33-29(37)25(13-20-6-4-3-5-7-20)34-30(32)35-28(36)18-31-15-22-10-23(16-31)12-24(11-22)17-31/h3-9,14,22-25H,10-13,15-19H2,1-2H3,(H,33,37)(H3,32,34,35,36)/t22?,23?,24?,25-,31?/m1/s1
InChIKeyRYELIVWAMTYYJC-BLVCCSLHSA-N
XLogP3.97
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N'-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamimidoyl]-2-methylpropanamide
CID 123205154
2-[[amino-[[2-(2,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 123654506
2-[[amino-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 175059688
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 118586509
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide
CID 175064485
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]propanamide
CID 123984961
(2R)-2-[[amino-[[2-(2-bromophenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide
CID 90285920
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylbutyl)-3-phenylpropanamide
CID 90294427
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide
CID 90285809
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 175064484
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 175066565
(1S,3S,4S)-4-[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenylpropanoyl]amino]-3-hydroxycyclohexane-1-carboxylic acid
CID 118576104

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[[2-(1-adamantyl)acetyl]amino]-aminomethylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[[[2-(1-adamantyl)acetyl]amino]-aminomethylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide (CID 90285332) is (2R)-2-[[[[2-(1-adamantyl)acetyl]amino]-aminomethylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[[[2-(1-adamantyl)acetyl]amino]-aminomethylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[[[2-(1-adamantyl)acetyl]amino]-aminomethylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide is COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)/N=C(\N)NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of (2R)-2-[[[[2-(1-adamantyl)acetyl]amino]-aminomethylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide?
The InChIKey is RYELIVWAMTYYJC-BLVCCSLHSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-38-26-9-8-21(14-27(26)39-2)19-33-29(37)25(13-20-6-4-3-5-7-20)34-30(32)35-28(36)18-31-15-22-10-23(16-31)12-24(11-22)17-31/h3-9,14,22-25H,10-13,15-19H2,1-2H3,(H,33,37)(H3,32,34,35,36)/t22?,23?,24?,25-,31?/m1/s1.
What are the key properties of (2R)-2-[[[[2-(1-adamantyl)acetyl]amino]-aminomethylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide?
(2R)-2-[[[[2-(1-adamantyl)acetyl]amino]-aminomethylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide has a molecular weight of 532.69 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[[2-(1-adamantyl)acetyl]amino]-aminomethylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 90285332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).