butane;methyl N-[3-methyl-1-[5-[[(Z)-1-[6-[4-methyl-3-(1-pyrrolidin-2-ylethenylamino)phenyl]naphthalen-2-yl]prop-1-enyl]amino]hexylamino]-1-oxobutan-2-yl]carbamate;propane

C46H71N5O3 — CID 145241702

IUPACbutane;methyl N-[3-methyl-1-[5-[[(Z)-1-[6-[4-methyl-3-(1-pyrrolidin-2-ylethenylamino)phenyl]naphthalen-2-yl]prop-1-enyl]amino]hexylamino]-1-oxobutan-2-yl]carbamate;propane
SMILESC=C(Nc1cc(-c2ccc3cc(/C(=C/C)NC(C)CCCCNC(=O)C(NC(=O)OC)C(C)C)ccc3c2)ccc1C)C1CCCN1.CCC.CCCC
InChIInChI=1S/C39H53N5O3.C4H10.C3H8/c1-8-34(42-27(5)12-9-10-20-41-38(45)37(25(2)3)44-39(46)47-7)33-19-18-29-22-30(16-17-31(29)23-33)32-15-14-26(4)36(24-32)43-28(6)35-13-11-21-40-35;1-3-4-2;1-3-2/h8,14-19,22-25,27,35,37,40,42-43H,6,9-13,20-21H2,1-5,7H3,(H,41,45)(H,44,46);3-4H2,1-2H3;3H2,1-2H3/b34-8-;;
InChIKeyMMJMOCCBJLIPDF-LVTURCKJSA-N
MW742.11 g/mol
LogP10.72
Rot. Bonds16

About butane;methyl N-[3-methyl-1-[5-[[(Z)-1-[6-[4-methyl-3-(1-pyrrolidin-2-ylethenylamino)phenyl]naphthalen-2-yl]prop-1-enyl]amino]hexylamino]-1-oxobutan-2-yl]carbamate;propane

butane;methyl N-[3-methyl-1-[5-[[(Z)-1-[6-[4-methyl-3-(1-pyrrolidin-2-ylethenylamino)phenyl]naphthalen-2-yl]prop-1-enyl]amino]hexylamino]-1-oxobutan-2-yl]carbamate;propane (PubChem CID 145241702) has the molecular formula C46H71N5O3 and a molecular weight of 742.11 g/mol. Its IUPAC name is butane;methyl N-[3-methyl-1-[5-[[(Z)-1-[6-[4-methyl-3-(1-pyrrolidin-2-ylethenylamino)phenyl]naphthalen-2-yl]prop-1-enyl]amino]hexylamino]-1-oxobutan-2-yl]carbamate;propane.

Molecular Properties

Compound Namebutane;methyl N-[3-methyl-1-[5-[[(Z)-1-[6-[4-methyl-3-(1-pyrrolidin-2-ylethenylamino)phenyl]naphthalen-2-yl]prop-1-enyl]amino]hexylamino]-1-oxobutan-2-yl]carbamate;propane
PubChem CID145241702
Molecular FormulaC46H71N5O3
Molecular Weight742.11 g/mol
Exact Mass741.56
IUPAC Namebutane;methyl N-[3-methyl-1-[5-[[(Z)-1-[6-[4-methyl-3-(1-pyrrolidin-2-ylethenylamino)phenyl]naphthalen-2-yl]prop-1-enyl]amino]hexylamino]-1-oxobutan-2-yl]carbamate;propane
SMILESC=C(Nc1cc(-c2ccc3cc(/C(=C/C)NC(C)CCCCNC(=O)C(NC(=O)OC)C(C)C)ccc3c2)ccc1C)C1CCCN1.CCC.CCCC
InChIInChI=1S/C39H53N5O3.C4H10.C3H8/c1-8-34(42-27(5)12-9-10-20-41-38(45)37(25(2)3)44-39(46)47-7)33-19-18-29-22-30(16-17-31(29)23-33)32-15-14-26(4)36(24-32)43-28(6)35-13-11-21-40-35;1-3-4-2;1-3-2/h8,14-19,22-25,27,35,37,40,42-43H,6,9-13,20-21H2,1-5,7H3,(H,41,45)(H,44,46);3-4H2,1-2H3;3H2,1-2H3/b34-8-;;
InChIKeyMMJMOCCBJLIPDF-LVTURCKJSA-N
XLogP10.72
TPSA103.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.11
LogP ≤ 510.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butane;methyl N-[3-methyl-1-[5-[[(Z)-1-[6-[4-methyl-3-(1-pyrrolidin-2-ylethenylamino)phenyl]naphthalen-2-yl]prop-1-enyl]amino]hexylamino]-1-oxobutan-2-yl]carbamate;propane with MolForge

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Related Compounds

(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 10530375
formic acid;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-naphthalen-1-ylpyrrolidine-2-carboxamide
CID 25199554
methyl N-[(2S)-1-[(2S)-2-[[12-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 168280228
(2S)-2-(methylamino)-N-[(3S)-1-[(4-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride
CID 72712337
(2S)-2-(methylamino)-N-[(3S)-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride
CID 72712339
L-alanyl-L-phenylalanyl-L-proline 2-naphthylamide
CID 92489511
(2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-N-(naphthalen-1-yl)pyrrolidine-2-carboxamide
CID 11419255
2-Cyclohexylamino-N-(2-methyl-naphthalen-1-yl)-acetamide
CID 9549407
N-[2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 16327121
(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-methyl-N-[(2S)-1-(1-naphthalenylamino)-1-oxopropan-2-yl]butanamide
CID 44176347
methyl N-[2-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-1-[[2-oxo-2-[(4-oxo-6H-naphtho[2,3-a]indolizin-9-yl)amino]ethyl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamate
CID 44459350
2-(4-aminobutylamino)-N-anthracen-9-ylacetamide;hydrochloride
CID 90644024

Frequently Asked Questions

What is the IUPAC name of butane;methyl N-[3-methyl-1-[5-[[(Z)-1-[6-[4-methyl-3-(1-pyrrolidin-2-ylethenylamino)phenyl]naphthalen-2-yl]prop-1-enyl]amino]hexylamino]-1-oxobutan-2-yl]carbamate;propane?
The IUPAC name of butane;methyl N-[3-methyl-1-[5-[[(Z)-1-[6-[4-methyl-3-(1-pyrrolidin-2-ylethenylamino)phenyl]naphthalen-2-yl]prop-1-enyl]amino]hexylamino]-1-oxobutan-2-yl]carbamate;propane (CID 145241702) is butane;methyl N-[3-methyl-1-[5-[[(Z)-1-[6-[4-methyl-3-(1-pyrrolidin-2-ylethenylamino)phenyl]naphthalen-2-yl]prop-1-enyl]amino]hexylamino]-1-oxobutan-2-yl]carbamate;propane.
What is the SMILES notation for butane;methyl N-[3-methyl-1-[5-[[(Z)-1-[6-[4-methyl-3-(1-pyrrolidin-2-ylethenylamino)phenyl]naphthalen-2-yl]prop-1-enyl]amino]hexylamino]-1-oxobutan-2-yl]carbamate;propane?
The canonical SMILES for butane;methyl N-[3-methyl-1-[5-[[(Z)-1-[6-[4-methyl-3-(1-pyrrolidin-2-ylethenylamino)phenyl]naphthalen-2-yl]prop-1-enyl]amino]hexylamino]-1-oxobutan-2-yl]carbamate;propane is C=C(Nc1cc(-c2ccc3cc(/C(=C/C)NC(C)CCCCNC(=O)C(NC(=O)OC)C(C)C)ccc3c2)ccc1C)C1CCCN1.CCC.CCCC.
What is the InChIKey of butane;methyl N-[3-methyl-1-[5-[[(Z)-1-[6-[4-methyl-3-(1-pyrrolidin-2-ylethenylamino)phenyl]naphthalen-2-yl]prop-1-enyl]amino]hexylamino]-1-oxobutan-2-yl]carbamate;propane?
The InChIKey is MMJMOCCBJLIPDF-LVTURCKJSA-N. The full InChI is InChI=1S/C39H53N5O3.C4H10.C3H8/c1-8-34(42-27(5)12-9-10-20-41-38(45)37(25(2)3)44-39(46)47-7)33-19-18-29-22-30(16-17-31(29)23-33)32-15-14-26(4)36(24-32)43-28(6)35-13-11-21-40-35;1-3-4-2;1-3-2/h8,14-19,22-25,27,35,37,40,42-43H,6,9-13,20-21H2,1-5,7H3,(H,41,45)(H,44,46);3-4H2,1-2H3;3H2,1-2H3/b34-8-;;.
What are the key properties of butane;methyl N-[3-methyl-1-[5-[[(Z)-1-[6-[4-methyl-3-(1-pyrrolidin-2-ylethenylamino)phenyl]naphthalen-2-yl]prop-1-enyl]amino]hexylamino]-1-oxobutan-2-yl]carbamate;propane?
butane;methyl N-[3-methyl-1-[5-[[(Z)-1-[6-[4-methyl-3-(1-pyrrolidin-2-ylethenylamino)phenyl]naphthalen-2-yl]prop-1-enyl]amino]hexylamino]-1-oxobutan-2-yl]carbamate;propane has a molecular weight of 742.11 g/mol, XLogP of 10.72, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;methyl N-[3-methyl-1-[5-[[(Z)-1-[6-[4-methyl-3-(1-pyrrolidin-2-ylethenylamino)phenyl]naphthalen-2-yl]prop-1-enyl]amino]hexylamino]-1-oxobutan-2-yl]carbamate;propane is sourced from PubChem (CID 145241702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).