2-[[benzyl(carbamoyl)amino]-prop-2-enylamino]-N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-1-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-methylpropanamide

C45H59N5O6 — CID 67447452

IUPAC2-[[benzyl(carbamoyl)amino]-prop-2-enylamino]-N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-1-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-methylpropanamide
SMILESC=CCN(N(Cc1ccccc1)C(N)=O)C(C)(C)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N(Cc1cccc2ccccc12)CC(OCC)OCC
InChIInChI=1S/C45H59N5O6/c1-9-28-50(49(43(46)53)30-34-18-13-12-14-19-34)45(7,8)42(52)47-39(29-33-24-26-37(27-25-33)56-44(4,5)6)41(51)48(32-40(54-10-2)55-11-3)31-36-22-17-21-35-20-15-16-23-38(35)36/h9,12-27,39-40H,1,10-11,28-32H2,2-8H3,(H2,46,53)(H,47,52)/t39-/m0/s1
InChIKeyNWUSEPRKAIQFPY-KDXMTYKHSA-N
MW766.00 g/mol
LogP7.23
Rot. Bonds20

About 2-[[benzyl(carbamoyl)amino]-prop-2-enylamino]-N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-1-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-methylpropanamide

2-[[benzyl(carbamoyl)amino]-prop-2-enylamino]-N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-1-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 67447452) has the molecular formula C45H59N5O6 and a molecular weight of 766.00 g/mol. Its IUPAC name is 2-[[benzyl(carbamoyl)amino]-prop-2-enylamino]-N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-1-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[[benzyl(carbamoyl)amino]-prop-2-enylamino]-N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-1-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-methylpropanamide
PubChem CID67447452
Molecular FormulaC45H59N5O6
Molecular Weight766.00 g/mol
Exact Mass765.45
IUPAC Name2-[[benzyl(carbamoyl)amino]-prop-2-enylamino]-N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-1-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-methylpropanamide
SMILESC=CCN(N(Cc1ccccc1)C(N)=O)C(C)(C)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N(Cc1cccc2ccccc12)CC(OCC)OCC
InChIInChI=1S/C45H59N5O6/c1-9-28-50(49(43(46)53)30-34-18-13-12-14-19-34)45(7,8)42(52)47-39(29-33-24-26-37(27-25-33)56-44(4,5)6)41(51)48(32-40(54-10-2)55-11-3)31-36-22-17-21-35-20-15-16-23-38(35)36/h9,12-27,39-40H,1,10-11,28-32H2,2-8H3,(H2,46,53)(H,47,52)/t39-/m0/s1
InChIKeyNWUSEPRKAIQFPY-KDXMTYKHSA-N
XLogP7.23
TPSA126.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.00
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 59204503
(3R)-3-(benzylcarbamoylamino)-N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]hex-5-enamide;sulfane
CID 158228343
(2S)-N-[(3-acetyl-1-methylindol-7-yl)methyl]-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 59541471
9H-fluoren-9-ylmethyl N-[1-[2,2-diethoxyethyl(quinolin-8-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 67447641
(3R)-N-[(2S)-1-[1,3-benzothiazol-4-ylmethyl(2,2-diethoxyethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-3-(benzylcarbamoylamino)butanamide;sulfane
CID 159454653
9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 138469493
2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide
CID 67075570
tert-butyl N-[(2S)-1-[benzyl(2,2-diethoxyethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 139757414
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 59541447
(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide
CID 67088188
tert-butyl N-[(2S)-1-[methyl(naphthalen-1-ylmethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 22876892
2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide
CID 67088480

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(carbamoyl)amino]-prop-2-enylamino]-N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-1-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-methylpropanamide?
The IUPAC name of 2-[[benzyl(carbamoyl)amino]-prop-2-enylamino]-N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-1-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-methylpropanamide (CID 67447452) is 2-[[benzyl(carbamoyl)amino]-prop-2-enylamino]-N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-1-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[[benzyl(carbamoyl)amino]-prop-2-enylamino]-N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-1-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-[[benzyl(carbamoyl)amino]-prop-2-enylamino]-N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-1-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-methylpropanamide is C=CCN(N(Cc1ccccc1)C(N)=O)C(C)(C)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N(Cc1cccc2ccccc12)CC(OCC)OCC.
What is the InChIKey of 2-[[benzyl(carbamoyl)amino]-prop-2-enylamino]-N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-1-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-methylpropanamide?
The InChIKey is NWUSEPRKAIQFPY-KDXMTYKHSA-N. The full InChI is InChI=1S/C45H59N5O6/c1-9-28-50(49(43(46)53)30-34-18-13-12-14-19-34)45(7,8)42(52)47-39(29-33-24-26-37(27-25-33)56-44(4,5)6)41(51)48(32-40(54-10-2)55-11-3)31-36-22-17-21-35-20-15-16-23-38(35)36/h9,12-27,39-40H,1,10-11,28-32H2,2-8H3,(H2,46,53)(H,47,52)/t39-/m0/s1.
What are the key properties of 2-[[benzyl(carbamoyl)amino]-prop-2-enylamino]-N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-1-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-methylpropanamide?
2-[[benzyl(carbamoyl)amino]-prop-2-enylamino]-N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-1-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 766.00 g/mol, XLogP of 7.23, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(carbamoyl)amino]-prop-2-enylamino]-N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-1-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 67447452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).