4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-N-(2-methylbut-3-enyl)-4-[3-(2-methylbut-3-enylamino)-3-oxopropyl]-N'-prop-2-enylheptanediamide

C39H67N6O6P — CID 153356510

IUPAC4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-N-(2-methylbut-3-enyl)-4-[3-(2-methylbut-3-enylamino)-3-oxopropyl]-N'-prop-2-enylheptanediamide
SMILESC=CCNC(=O)CCC(CCC(=O)NCC(C)C=C)(CCC(=O)NCC(C)C=C)NC(=O)C1CCC(OP(OCCC#N)N(C(C)C)C(C)C)CC1
InChIInChI=1S/C39H67N6O6P/c1-10-25-41-35(46)18-21-39(22-19-36(47)42-27-31(8)11-2,23-20-37(48)43-28-32(9)12-3)44-38(49)33-14-16-34(17-15-33)51-52(50-26-13-24-40)45(29(4)5)30(6)7/h10-12,29-34H,1-3,13-23,25-28H2,4-9H3,(H,41,46)(H,42,47)(H,43,48)(H,44,49)
InChIKeyJGQNSVYLHIYDHV-UHFFFAOYSA-N
MW746.98 g/mol
LogP6.21
Rot. Bonds27

About 4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-N-(2-methylbut-3-enyl)-4-[3-(2-methylbut-3-enylamino)-3-oxopropyl]-N'-prop-2-enylheptanediamide

4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-N-(2-methylbut-3-enyl)-4-[3-(2-methylbut-3-enylamino)-3-oxopropyl]-N'-prop-2-enylheptanediamide (PubChem CID 153356510) has the molecular formula C39H67N6O6P and a molecular weight of 746.98 g/mol. Its IUPAC name is 4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-N-(2-methylbut-3-enyl)-4-[3-(2-methylbut-3-enylamino)-3-oxopropyl]-N'-prop-2-enylheptanediamide.

Molecular Properties

Compound Name4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-N-(2-methylbut-3-enyl)-4-[3-(2-methylbut-3-enylamino)-3-oxopropyl]-N'-prop-2-enylheptanediamide
PubChem CID153356510
Molecular FormulaC39H67N6O6P
Molecular Weight746.98 g/mol
Exact Mass746.49
IUPAC Name4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-N-(2-methylbut-3-enyl)-4-[3-(2-methylbut-3-enylamino)-3-oxopropyl]-N'-prop-2-enylheptanediamide
SMILESC=CCNC(=O)CCC(CCC(=O)NCC(C)C=C)(CCC(=O)NCC(C)C=C)NC(=O)C1CCC(OP(OCCC#N)N(C(C)C)C(C)C)CC1
InChIInChI=1S/C39H67N6O6P/c1-10-25-41-35(46)18-21-39(22-19-36(47)42-27-31(8)11-2,23-20-37(48)43-28-32(9)12-3)44-38(49)33-14-16-34(17-15-33)51-52(50-26-13-24-40)45(29(4)5)30(6)7/h10-12,29-34H,1-3,13-23,25-28H2,4-9H3,(H,41,46)(H,42,47)(H,43,48)(H,44,49)
InChIKeyJGQNSVYLHIYDHV-UHFFFAOYSA-N
XLogP6.21
TPSA161.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.98
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-N-(2-methylbut-3-enyl)-4-[3-(2-methylbut-3-enylamino)-3-oxopropyl]-N'-prop-2-enylheptanediamide with MolForge

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Related Compounds

N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]piperidine-4-carboxamide
CID 140513434
N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-N'-[3-ethyl-6-(methylamino)-6-oxohexan-3-yl]pentanediamide
CID 156733354
N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(icosanoylamino)propyl]icosanamide
CID 164929631
(4R)-N-[2-(tert-butyldisulfanyl)ethyl]-4-[(3R,17R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 118346027
N-[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexyl]propanamide
CID 170210558
[5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 134310205
3-[[(3R,5R)-1-acetyl-5-(deuteriomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 153320620
3-[[di(propan-2-yl)amino]-[(3S)-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile
CID 166590703
N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide
CID 56960783
N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,2,4,4-tetramethylpentanoylamino)ethyl]-2,2,4,4-tetramethylpentanamide
CID 135293031
2-bromo-N-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-2-methylpropanamide
CID 132523788
16-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]hexadecyl acetate
CID 170630683

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-N-(2-methylbut-3-enyl)-4-[3-(2-methylbut-3-enylamino)-3-oxopropyl]-N'-prop-2-enylheptanediamide?
The IUPAC name of 4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-N-(2-methylbut-3-enyl)-4-[3-(2-methylbut-3-enylamino)-3-oxopropyl]-N'-prop-2-enylheptanediamide (CID 153356510) is 4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-N-(2-methylbut-3-enyl)-4-[3-(2-methylbut-3-enylamino)-3-oxopropyl]-N'-prop-2-enylheptanediamide.
What is the SMILES notation for 4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-N-(2-methylbut-3-enyl)-4-[3-(2-methylbut-3-enylamino)-3-oxopropyl]-N'-prop-2-enylheptanediamide?
The canonical SMILES for 4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-N-(2-methylbut-3-enyl)-4-[3-(2-methylbut-3-enylamino)-3-oxopropyl]-N'-prop-2-enylheptanediamide is C=CCNC(=O)CCC(CCC(=O)NCC(C)C=C)(CCC(=O)NCC(C)C=C)NC(=O)C1CCC(OP(OCCC#N)N(C(C)C)C(C)C)CC1.
What is the InChIKey of 4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-N-(2-methylbut-3-enyl)-4-[3-(2-methylbut-3-enylamino)-3-oxopropyl]-N'-prop-2-enylheptanediamide?
The InChIKey is JGQNSVYLHIYDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H67N6O6P/c1-10-25-41-35(46)18-21-39(22-19-36(47)42-27-31(8)11-2,23-20-37(48)43-28-32(9)12-3)44-38(49)33-14-16-34(17-15-33)51-52(50-26-13-24-40)45(29(4)5)30(6)7/h10-12,29-34H,1-3,13-23,25-28H2,4-9H3,(H,41,46)(H,42,47)(H,43,48)(H,44,49).
What are the key properties of 4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-N-(2-methylbut-3-enyl)-4-[3-(2-methylbut-3-enylamino)-3-oxopropyl]-N'-prop-2-enylheptanediamide?
4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-N-(2-methylbut-3-enyl)-4-[3-(2-methylbut-3-enylamino)-3-oxopropyl]-N'-prop-2-enylheptanediamide has a molecular weight of 746.98 g/mol, XLogP of 6.21, 27 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-N-(2-methylbut-3-enyl)-4-[3-(2-methylbut-3-enylamino)-3-oxopropyl]-N'-prop-2-enylheptanediamide is sourced from PubChem (CID 153356510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).