(2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-[(6-propan-2-yloxy-2-pyridinyl)methylideneamino]butanamide

C28H40N4O3 — CID 101106441

IUPAC(2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-[(6-propan-2-yloxy-2-pyridinyl)methylideneamino]butanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](/N=C/c1cccc(OC(C)C)n1)C(C)(C)C
InChIInChI=1S/C28H40N4O3/c1-7-8-17-29-26(33)23(18-21-13-10-9-11-14-21)32-27(34)25(28(4,5)6)30-19-22-15-12-16-24(31-22)35-20(2)3/h9-16,19-20,23,25H,7-8,17-18H2,1-6H3,(H,29,33)(H,32,34)/b30-19+/t23-,25+/m0/s1
InChIKeySNIPWGMGPIOJPD-CWLRUKEYSA-N
MW480.65 g/mol
LogP4.35
Rot. Bonds12

About (2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-[(6-propan-2-yloxy-2-pyridinyl)methylideneamino]butanamide

(2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-[(6-propan-2-yloxy-2-pyridinyl)methylideneamino]butanamide (PubChem CID 101106441) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-[(6-propan-2-yloxy-2-pyridinyl)methylideneamino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-[(6-propan-2-yloxy-2-pyridinyl)methylideneamino]butanamide
PubChem CID101106441
Molecular FormulaC28H40N4O3
Molecular Weight480.65 g/mol
Exact Mass480.31
IUPAC Name(2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-[(6-propan-2-yloxy-2-pyridinyl)methylideneamino]butanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](/N=C/c1cccc(OC(C)C)n1)C(C)(C)C
InChIInChI=1S/C28H40N4O3/c1-7-8-17-29-26(33)23(18-21-13-10-9-11-14-21)32-27(34)25(28(4,5)6)30-19-22-15-12-16-24(31-22)35-20(2)3/h9-16,19-20,23,25H,7-8,17-18H2,1-6H3,(H,29,33)(H,32,34)/b30-19+/t23-,25+/m0/s1
InChIKeySNIPWGMGPIOJPD-CWLRUKEYSA-N
XLogP4.35
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-[(6-propan-2-yloxy-2-pyridinyl)methylideneamino]butanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-(pyridin-2-ylmethylideneamino)butanamide
CID 102383015
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
N-butyl-2-methyl-3-phenylpropanamide
CID 70830385
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834
(2S)-2-[[[(2S)-2-acetamido-3-phenylpropanoyl]amino]carbamoylamino]-N-butyl-3-methylbutanamide
CID 10938684
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
2-amino-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethylbutanamide
CID 21062343
2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 11814026
2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476946
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-[(6-propan-2-yloxy-2-pyridinyl)methylideneamino]butanamide?
The IUPAC name of (2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-[(6-propan-2-yloxy-2-pyridinyl)methylideneamino]butanamide (CID 101106441) is (2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-[(6-propan-2-yloxy-2-pyridinyl)methylideneamino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-[(6-propan-2-yloxy-2-pyridinyl)methylideneamino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-[(6-propan-2-yloxy-2-pyridinyl)methylideneamino]butanamide is CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](/N=C/c1cccc(OC(C)C)n1)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-[(6-propan-2-yloxy-2-pyridinyl)methylideneamino]butanamide?
The InChIKey is SNIPWGMGPIOJPD-CWLRUKEYSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-7-8-17-29-26(33)23(18-21-13-10-9-11-14-21)32-27(34)25(28(4,5)6)30-19-22-15-12-16-24(31-22)35-20(2)3/h9-16,19-20,23,25H,7-8,17-18H2,1-6H3,(H,29,33)(H,32,34)/b30-19+/t23-,25+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-[(6-propan-2-yloxy-2-pyridinyl)methylideneamino]butanamide?
(2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-[(6-propan-2-yloxy-2-pyridinyl)methylideneamino]butanamide has a molecular weight of 480.65 g/mol, XLogP of 4.35, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-[(6-propan-2-yloxy-2-pyridinyl)methylideneamino]butanamide is sourced from PubChem (CID 101106441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).