4-[[(3Z,5Z)-3-tert-butylhepta-1,3,5-trien-2-yl]amino]-N-[1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]butanamide

C29H41N3O5 — CID 142155271

IUPAC4-[[(3Z,5Z)-3-tert-butylhepta-1,3,5-trien-2-yl]amino]-N-[1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]butanamide
SMILESC=C(NCCCC(=O)NC(C)C(=O)NC1CC(=O)OC1OCc1ccccc1)/C(=C\C=C/C)C(C)(C)C
InChIInChI=1S/C29H41N3O5/c1-7-8-15-23(29(4,5)6)20(2)30-17-12-16-25(33)31-21(3)27(35)32-24-18-26(34)37-28(24)36-19-22-13-10-9-11-14-22/h7-11,13-15,21,24,28,30H,2,12,16-19H2,1,3-6H3,(H,31,33)(H,32,35)/b8-7-,23-15+
InChIKeyQCFVDLNELTULEX-CVZAFKHNSA-N
MW511.66 g/mol
LogP3.90
Rot. Bonds13

About 4-[[(3Z,5Z)-3-tert-butylhepta-1,3,5-trien-2-yl]amino]-N-[1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]butanamide

4-[[(3Z,5Z)-3-tert-butylhepta-1,3,5-trien-2-yl]amino]-N-[1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]butanamide (PubChem CID 142155271) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is 4-[[(3Z,5Z)-3-tert-butylhepta-1,3,5-trien-2-yl]amino]-N-[1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]butanamide.

Molecular Properties

Compound Name4-[[(3Z,5Z)-3-tert-butylhepta-1,3,5-trien-2-yl]amino]-N-[1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]butanamide
PubChem CID142155271
Molecular FormulaC29H41N3O5
Molecular Weight511.66 g/mol
Exact Mass511.30
IUPAC Name4-[[(3Z,5Z)-3-tert-butylhepta-1,3,5-trien-2-yl]amino]-N-[1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]butanamide
SMILESC=C(NCCCC(=O)NC(C)C(=O)NC1CC(=O)OC1OCc1ccccc1)/C(=C\C=C/C)C(C)(C)C
InChIInChI=1S/C29H41N3O5/c1-7-8-15-23(29(4,5)6)20(2)30-17-12-16-25(33)31-21(3)27(35)32-24-18-26(34)37-28(24)36-19-22-13-10-9-11-14-22/h7-11,13-15,21,24,28,30H,2,12,16-19H2,1,3-6H3,(H,31,33)(H,32,35)/b8-7-,23-15+
InChIKeyQCFVDLNELTULEX-CVZAFKHNSA-N
XLogP3.90
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.66
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]-N-(3-phenylpropanoyl)butanamide
CID 22854685
tert-butyl N-[1-oxo-1-[2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)carbamoyl]piperidin-1-yl]propan-2-yl]carbamate
CID 22977789
N-(2-tert-butylphenyl)-N'-[1-[(2-ethoxy-5-oxooxolan-3-yl)amino]-1-oxopropan-2-yl]oxamide
CID 22134588
N-[2-[[5-amino-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]pentan-2-yl]carbamoyl]-5-oxopentyl]benzamide
CID 163531536
(2S)-1-[(2S)-2-[(2,5-dimethylbenzoyl)amino]propanoyl]-4,4-dimethyl-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
CID 59124517
tert-butyl (2S,4R)-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate
CID 58982554
tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 171762661
benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate
CID 78896816
N-[2-oxo-1-[2-oxo-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]ethyl]-3-pyridinyl]-3-phenylpropanamide
CID 22104296
benzyl 2-[[(2R,3S)-5-oxo-2-propan-2-yloxyoxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 66870592
2-[(3S)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide
CID 59875490
benzyl N-[(2S)-4-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-1-oxopentan-2-yl]carbamate
CID 10502292

Frequently Asked Questions

What is the IUPAC name of 4-[[(3Z,5Z)-3-tert-butylhepta-1,3,5-trien-2-yl]amino]-N-[1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]butanamide?
The IUPAC name of 4-[[(3Z,5Z)-3-tert-butylhepta-1,3,5-trien-2-yl]amino]-N-[1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]butanamide (CID 142155271) is 4-[[(3Z,5Z)-3-tert-butylhepta-1,3,5-trien-2-yl]amino]-N-[1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]butanamide.
What is the SMILES notation for 4-[[(3Z,5Z)-3-tert-butylhepta-1,3,5-trien-2-yl]amino]-N-[1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]butanamide?
The canonical SMILES for 4-[[(3Z,5Z)-3-tert-butylhepta-1,3,5-trien-2-yl]amino]-N-[1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]butanamide is C=C(NCCCC(=O)NC(C)C(=O)NC1CC(=O)OC1OCc1ccccc1)/C(=C\C=C/C)C(C)(C)C.
What is the InChIKey of 4-[[(3Z,5Z)-3-tert-butylhepta-1,3,5-trien-2-yl]amino]-N-[1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]butanamide?
The InChIKey is QCFVDLNELTULEX-CVZAFKHNSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-7-8-15-23(29(4,5)6)20(2)30-17-12-16-25(33)31-21(3)27(35)32-24-18-26(34)37-28(24)36-19-22-13-10-9-11-14-22/h7-11,13-15,21,24,28,30H,2,12,16-19H2,1,3-6H3,(H,31,33)(H,32,35)/b8-7-,23-15+.
What are the key properties of 4-[[(3Z,5Z)-3-tert-butylhepta-1,3,5-trien-2-yl]amino]-N-[1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]butanamide?
4-[[(3Z,5Z)-3-tert-butylhepta-1,3,5-trien-2-yl]amino]-N-[1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]butanamide has a molecular weight of 511.66 g/mol, XLogP of 3.90, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3Z,5Z)-3-tert-butylhepta-1,3,5-trien-2-yl]amino]-N-[1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]butanamide is sourced from PubChem (CID 142155271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).