N-[[4-[[(2S)-2-[[3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]-methylamino]phenyl]methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane

C46H77N7O9 — CID 144871378

IUPACN-[[4-[[(2S)-2-[[3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]-methylamino]phenyl]methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane
SMILESCCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@@H](C)C(=O)N(C)c1ccc(CNC(=O)CCCCCN(C)C(=O)/C=C\C=O)cc1)OC)N(C)C(=O)CN
InChIInChI=1S/C43H69N7O9.C3H8/c1-10-29(2)40(49(7)39(55)27-44)35(58-8)26-38(54)50-24-14-16-34(50)41(59-9)30(3)42(56)46-31(4)43(57)48(6)33-21-19-32(20-22-33)28-45-36(52)17-12-11-13-23-47(5)37(53)18-15-25-51;1-3-2/h15,18-22,25,29-31,34-35,40-41H,10-14,16-17,23-24,26-28,44H2,1-9H3,(H,45,52)(H,46,56);3H2,1-2H3/b18-15-;/t29?,30?,31-,34?,35?,40?,41?;/m0./s1
InChIKeyGCOQRLYMDZRVOL-WHAQTTPTSA-N
MW872.16 g/mol
LogP3.84
Rot. Bonds25

About N-[[4-[[(2S)-2-[[3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]-methylamino]phenyl]methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane

N-[[4-[[(2S)-2-[[3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]-methylamino]phenyl]methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane (PubChem CID 144871378) has the molecular formula C46H77N7O9 and a molecular weight of 872.16 g/mol. Its IUPAC name is N-[[4-[[(2S)-2-[[3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]-methylamino]phenyl]methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane.

Molecular Properties

Compound NameN-[[4-[[(2S)-2-[[3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]-methylamino]phenyl]methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane
PubChem CID144871378
Molecular FormulaC46H77N7O9
Molecular Weight872.16 g/mol
Exact Mass871.58
IUPAC NameN-[[4-[[(2S)-2-[[3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]-methylamino]phenyl]methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane
SMILESCCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@@H](C)C(=O)N(C)c1ccc(CNC(=O)CCCCCN(C)C(=O)/C=C\C=O)cc1)OC)N(C)C(=O)CN
InChIInChI=1S/C43H69N7O9.C3H8/c1-10-29(2)40(49(7)39(55)27-44)35(58-8)26-38(54)50-24-14-16-34(50)41(59-9)30(3)42(56)46-31(4)43(57)48(6)33-21-19-32(20-22-33)28-45-36(52)17-12-11-13-23-47(5)37(53)18-15-25-51;1-3-2/h15,18-22,25,29-31,34-35,40-41H,10-14,16-17,23-24,26-28,44H2,1-9H3,(H,45,52)(H,46,56);3H2,1-2H3/b18-15-;/t29?,30?,31-,34?,35?,40?,41?;/m0./s1
InChIKeyGCOQRLYMDZRVOL-WHAQTTPTSA-N
XLogP3.84
TPSA200.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500872.16
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[[4-[[(2S)-2-[[3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]-methylamino]phenyl]methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane with MolForge

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Related Compounds

methyl 2-[[3-[(2S)-1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 130462393
3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane
CID 144736683
(2S)-2-[[(3R)-3-[1-[(4S,5S)-4-[[(2S)-2-[[2-[[6-[(5-amino-6-oxohexyl)amino]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 138735562
2-amino-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methylacetamide;ethane;methyl (2S)-2-(methylamino)propanoate;propane
CID 144975194
prop-2-enyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-[methyl-[3-[2-[2-[2-[2-[2-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate
CID 134421794
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]phenyl]ethyl]amino]butanoyl]amino]pentanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 130428881
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 134548767
methyl 2-[[(3R)-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 146360193
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R)-3-[2-(4-aminophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 71657059
N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(1-phenylpropan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,4-dimethylpentanamide
CID 139379148
methyl 2-[[3-methoxy-3-[1-[(5S)-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylbutanoate
CID 137446036
2-(dimethylamino)-N-[2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
CID 146429035

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2S)-2-[[3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]-methylamino]phenyl]methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane?
The IUPAC name of N-[[4-[[(2S)-2-[[3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]-methylamino]phenyl]methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane (CID 144871378) is N-[[4-[[(2S)-2-[[3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]-methylamino]phenyl]methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane.
What is the SMILES notation for N-[[4-[[(2S)-2-[[3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]-methylamino]phenyl]methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane?
The canonical SMILES for N-[[4-[[(2S)-2-[[3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]-methylamino]phenyl]methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane is CCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@@H](C)C(=O)N(C)c1ccc(CNC(=O)CCCCCN(C)C(=O)/C=C\C=O)cc1)OC)N(C)C(=O)CN.
What is the InChIKey of N-[[4-[[(2S)-2-[[3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]-methylamino]phenyl]methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane?
The InChIKey is GCOQRLYMDZRVOL-WHAQTTPTSA-N. The full InChI is InChI=1S/C43H69N7O9.C3H8/c1-10-29(2)40(49(7)39(55)27-44)35(58-8)26-38(54)50-24-14-16-34(50)41(59-9)30(3)42(56)46-31(4)43(57)48(6)33-21-19-32(20-22-33)28-45-36(52)17-12-11-13-23-47(5)37(53)18-15-25-51;1-3-2/h15,18-22,25,29-31,34-35,40-41H,10-14,16-17,23-24,26-28,44H2,1-9H3,(H,45,52)(H,46,56);3H2,1-2H3/b18-15-;/t29?,30?,31-,34?,35?,40?,41?;/m0./s1.
What are the key properties of N-[[4-[[(2S)-2-[[3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]-methylamino]phenyl]methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane?
N-[[4-[[(2S)-2-[[3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]-methylamino]phenyl]methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane has a molecular weight of 872.16 g/mol, XLogP of 3.84, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2S)-2-[[3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]-methylamino]phenyl]methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane is sourced from PubChem (CID 144871378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).