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

C56H118N11O10P — CID 177028161

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;ethane;methanamine;N-methylpropan-1-amine
SMILESCC.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.CCCNC.CN
InChIInChI=1S/C49H96N9O10P.C4H11N.C2H6.CH5N/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;1-3-4-5-2;2*1-2/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);5H,3-4H2,1-2H3;1-2H3;2H2,1H3
InChIKeyRONMWXSEDPCXCD-UHFFFAOYSA-N
MW1136.60 g/mol
LogP4.08
Rot. Bonds41

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;ethane;methanamine;N-methylpropan-1-amine

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 (PubChem CID 177028161) has the molecular formula C56H118N11O10P and a molecular weight of 1136.60 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;ethane;methanamine;N-methylpropan-1-amine.

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;ethane;methanamine;N-methylpropan-1-amine
PubChem CID177028161
Molecular FormulaC56H118N11O10P
Molecular Weight1136.60 g/mol
Exact Mass1135.88
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;ethane;methanamine;N-methylpropan-1-amine
SMILESCC.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.CCCNC.CN
InChIInChI=1S/C49H96N9O10P.C4H11N.C2H6.CH5N/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;1-3-4-5-2;2*1-2/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);5H,3-4H2,1-2H3;1-2H3;2H2,1H3
InChIKeyRONMWXSEDPCXCD-UHFFFAOYSA-N
XLogP4.08
TPSA293.50 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds41
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001136.60
LogP ≤ 54.08
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

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;ethane;methanamine;N-methylpropan-1-amine 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
CID 177028162
(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
[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
[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
ethyl 2,6-bis[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]hexanoate
CID 89168043
N-ethyl-6-(methylamino)-2-(propanoylamino)hexanamide
CID 88975780
(2S)-2,6-bis[[2-(2-aminoethoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-(2-aminooxyethylamino)-1-oxohexan-2-yl]hexanamide
CID 129175533
ethane;ethyl 6-(3,3-dimethylpentanoylamino)-2-(2-methylprop-2-enoylamino)hexanoate
CID 142989229
butyl 2-[[6-amino-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoyl]amino]acetate
CID 167423911
tert-butyl N-[6-(ethylamino)-6-oxo-5-[(2-phosphanylacetyl)amino]hexyl]carbamate
CID 177045475
6-amino-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propanoylamino]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
CID 176691700

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;ethane;methanamine;N-methylpropan-1-amine?
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;ethane;methanamine;N-methylpropan-1-amine (CID 177028161) 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;ethane;methanamine;N-methylpropan-1-amine.
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;ethane;methanamine;N-methylpropan-1-amine?
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;ethane;methanamine;N-methylpropan-1-amine is CC.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.CCCNC.CN.
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;ethane;methanamine;N-methylpropan-1-amine?
The InChIKey is RONMWXSEDPCXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H96N9O10P.C4H11N.C2H6.CH5N/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;1-3-4-5-2;2*1-2/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);5H,3-4H2,1-2H3;1-2H3;2H2,1H3.
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;ethane;methanamine;N-methylpropan-1-amine?
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 has a molecular weight of 1136.60 g/mol, XLogP of 4.08, 41 rotatable bonds, 11 hydrogen bond donors, and 14 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;ethane;methanamine;N-methylpropan-1-amine is sourced from PubChem (CID 177028161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).