2,6-bis[[4-[2,2-dimethyl-3-(methylamino)propoxy]-3,3-dimethylbutanoyl]amino]-N-[5-[2-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]butanoylamino]-6-[[2-(methylamino)-2-oxoethyl]amino]-6-oxohexyl]hexanamide

C49H96N9O10P — CID 177028162

IUPAC2,6-bis[[4-[2,2-dimethyl-3-(methylamino)propoxy]-3,3-dimethylbutanoyl]amino]-N-[5-[2-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]butanoylamino]-6-[[2-(methylamino)-2-oxoethyl]amino]-6-oxohexyl]hexanamide
SMILESCCC(NC(=O)CC(C)(C)COP)C(=O)NC(CCCCNC(=O)C(CCCCNC(=O)CC(C)(C)COCC(C)(C)CNC)NC(=O)CC(C)(C)COCC(C)(C)CNC)C(=O)NCC(=O)NC
InChIInChI=1S/C49H96N9O10P/c1-15-35(56-39(60)26-47(6,7)34-68-69)44(65)58-37(43(64)55-27-41(62)52-14)21-17-19-23-54-42(63)36(57-40(61)25-46(4,5)31-67-33-49(10,11)29-51-13)20-16-18-22-53-38(59)24-45(2,3)30-66-32-48(8,9)28-50-12/h35-37,50-51H,15-34,69H2,1-14H3,(H,52,62)(H,53,59)(H,54,63)(H,55,64)(H,56,60)(H,57,61)(H,58,65)
InChIKeyALWCRDUTAVVOLO-UHFFFAOYSA-N
MW1002.33 g/mol
LogP2.87
Rot. Bonds39

About 2,6-bis[[4-[2,2-dimethyl-3-(methylamino)propoxy]-3,3-dimethylbutanoyl]amino]-N-[5-[2-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]butanoylamino]-6-[[2-(methylamino)-2-oxoethyl]amino]-6-oxohexyl]hexanamide

2,6-bis[[4-[2,2-dimethyl-3-(methylamino)propoxy]-3,3-dimethylbutanoyl]amino]-N-[5-[2-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]butanoylamino]-6-[[2-(methylamino)-2-oxoethyl]amino]-6-oxohexyl]hexanamide (PubChem CID 177028162) has the molecular formula C49H96N9O10P and a molecular weight of 1002.33 g/mol. Its IUPAC name is 2,6-bis[[4-[2,2-dimethyl-3-(methylamino)propoxy]-3,3-dimethylbutanoyl]amino]-N-[5-[2-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]butanoylamino]-6-[[2-(methylamino)-2-oxoethyl]amino]-6-oxohexyl]hexanamide.

Molecular Properties

Compound Name2,6-bis[[4-[2,2-dimethyl-3-(methylamino)propoxy]-3,3-dimethylbutanoyl]amino]-N-[5-[2-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]butanoylamino]-6-[[2-(methylamino)-2-oxoethyl]amino]-6-oxohexyl]hexanamide
PubChem CID177028162
Molecular FormulaC49H96N9O10P
Molecular Weight1002.33 g/mol
Exact Mass1001.70
IUPAC Name2,6-bis[[4-[2,2-dimethyl-3-(methylamino)propoxy]-3,3-dimethylbutanoyl]amino]-N-[5-[2-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]butanoylamino]-6-[[2-(methylamino)-2-oxoethyl]amino]-6-oxohexyl]hexanamide
SMILESCCC(NC(=O)CC(C)(C)COP)C(=O)NC(CCCCNC(=O)C(CCCCNC(=O)CC(C)(C)COCC(C)(C)CNC)NC(=O)CC(C)(C)COCC(C)(C)CNC)C(=O)NCC(=O)NC
InChIInChI=1S/C49H96N9O10P/c1-15-35(56-39(60)26-47(6,7)34-68-69)44(65)58-37(43(64)55-27-41(62)52-14)21-17-19-23-54-42(63)36(57-40(61)25-46(4,5)31-67-33-49(10,11)29-51-13)20-16-18-22-53-38(59)24-45(2,3)30-66-32-48(8,9)28-50-12/h35-37,50-51H,15-34,69H2,1-14H3,(H,52,62)(H,53,59)(H,54,63)(H,55,64)(H,56,60)(H,57,61)(H,58,65)
InChIKeyALWCRDUTAVVOLO-UHFFFAOYSA-N
XLogP2.87
TPSA255.45 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds39
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.33
LogP ≤ 52.87
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2,6-bis[[4-[2,2-dimethyl-3-(methylamino)propoxy]-3,3-dimethylbutanoyl]amino]-N-[5-[2-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]butanoylamino]-6-[[2-(methylamino)-2-oxoethyl]amino]-6-oxohexyl]hexanamide with MolForge

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Related Compounds

2,6-bis[[4-[2,2-dimethyl-3-(methylamino)propoxy]-3,3-dimethylbutanoyl]amino]-N-[5-[2-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]butanoylamino]-6-[[2-(methylamino)-2-oxoethyl]amino]-6-oxohexyl]hexanamide;ethane;methanamine;N-methylpropan-1-amine
CID 177028161
(2S)-2-(hexanoylamino)-7-[[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl]heptanamide
CID 170966672
4-[2,2-dimethyl-3-(methylamino)propoxy]-N,3,3-trimethylbutanamide
CID 139306329
tert-butyl N-[6-(ethylamino)-6-oxo-5-[(2-phosphanylacetyl)amino]hexyl]carbamate
CID 177045475
N-ethyl-6-(methylamino)-2-(propanoylamino)hexanamide
CID 88975780
[6-[[6-[[6-[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-[[6-[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-[[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3,3,5,5-tetramethylhexanoyl]amino]-2-(hydroxymethyl)hexoxy]-methylphosphinic acid
CID 155219982
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
[6-[[6-[[6-[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoyl]amino]-3,3,5,5-tetramethylhexanoyl]amino]-2-(hydroxymethyl)hexoxy]-methylphosphinic acid
CID 134387720
N-methyl-N'-[(5S)-5-[[6-(methylamino)-6-oxohexanoyl]amino]-6-oxo-6-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]hexyl]hexanediamide
CID 118013521
N-butyl-2,6-bis[(2-methoxyacetyl)amino]hexanamide
CID 159839160
(2S)-N-[(5S)-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-[[3-(ethylamino)-3-oxopropyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide
CID 89221767
ethyl 2,6-bis[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]hexanoate
CID 89168043

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[4-[2,2-dimethyl-3-(methylamino)propoxy]-3,3-dimethylbutanoyl]amino]-N-[5-[2-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]butanoylamino]-6-[[2-(methylamino)-2-oxoethyl]amino]-6-oxohexyl]hexanamide?
The IUPAC name of 2,6-bis[[4-[2,2-dimethyl-3-(methylamino)propoxy]-3,3-dimethylbutanoyl]amino]-N-[5-[2-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]butanoylamino]-6-[[2-(methylamino)-2-oxoethyl]amino]-6-oxohexyl]hexanamide (CID 177028162) is 2,6-bis[[4-[2,2-dimethyl-3-(methylamino)propoxy]-3,3-dimethylbutanoyl]amino]-N-[5-[2-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]butanoylamino]-6-[[2-(methylamino)-2-oxoethyl]amino]-6-oxohexyl]hexanamide.
What is the SMILES notation for 2,6-bis[[4-[2,2-dimethyl-3-(methylamino)propoxy]-3,3-dimethylbutanoyl]amino]-N-[5-[2-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]butanoylamino]-6-[[2-(methylamino)-2-oxoethyl]amino]-6-oxohexyl]hexanamide?
The canonical SMILES for 2,6-bis[[4-[2,2-dimethyl-3-(methylamino)propoxy]-3,3-dimethylbutanoyl]amino]-N-[5-[2-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]butanoylamino]-6-[[2-(methylamino)-2-oxoethyl]amino]-6-oxohexyl]hexanamide is CCC(NC(=O)CC(C)(C)COP)C(=O)NC(CCCCNC(=O)C(CCCCNC(=O)CC(C)(C)COCC(C)(C)CNC)NC(=O)CC(C)(C)COCC(C)(C)CNC)C(=O)NCC(=O)NC.
What is the InChIKey of 2,6-bis[[4-[2,2-dimethyl-3-(methylamino)propoxy]-3,3-dimethylbutanoyl]amino]-N-[5-[2-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]butanoylamino]-6-[[2-(methylamino)-2-oxoethyl]amino]-6-oxohexyl]hexanamide?
The InChIKey is ALWCRDUTAVVOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H96N9O10P/c1-15-35(56-39(60)26-47(6,7)34-68-69)44(65)58-37(43(64)55-27-41(62)52-14)21-17-19-23-54-42(63)36(57-40(61)25-46(4,5)31-67-33-49(10,11)29-51-13)20-16-18-22-53-38(59)24-45(2,3)30-66-32-48(8,9)28-50-12/h35-37,50-51H,15-34,69H2,1-14H3,(H,52,62)(H,53,59)(H,54,63)(H,55,64)(H,56,60)(H,57,61)(H,58,65).
What are the key properties of 2,6-bis[[4-[2,2-dimethyl-3-(methylamino)propoxy]-3,3-dimethylbutanoyl]amino]-N-[5-[2-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]butanoylamino]-6-[[2-(methylamino)-2-oxoethyl]amino]-6-oxohexyl]hexanamide?
2,6-bis[[4-[2,2-dimethyl-3-(methylamino)propoxy]-3,3-dimethylbutanoyl]amino]-N-[5-[2-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]butanoylamino]-6-[[2-(methylamino)-2-oxoethyl]amino]-6-oxohexyl]hexanamide has a molecular weight of 1002.33 g/mol, XLogP of 2.87, 39 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[4-[2,2-dimethyl-3-(methylamino)propoxy]-3,3-dimethylbutanoyl]amino]-N-[5-[2-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]butanoylamino]-6-[[2-(methylamino)-2-oxoethyl]amino]-6-oxohexyl]hexanamide is sourced from PubChem (CID 177028162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).