N-[1,3-bis[3-oxo-3-(propylamino)propoxy]propan-2-yl]heptanamide;methane;N-[6-[methoxy(oxido)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide

C49H78N8O10PS- — CID 161336358

IUPACN-[1,3-bis[3-oxo-3-(propylamino)propoxy]propan-2-yl]heptanamide;methane;N-[6-[methoxy(oxido)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide
SMILESC.CCCCCCC(=O)NC(COCCC(=O)NCCC)COCCC(=O)NCCC.COP([O-])(=S)OCCCCCCNC(=O)CCC(=O)N1Cc2ccccc2-c2n[nH]nc2-c2ccccc21
InChIInChI=1S/C26H32N5O5PS.C22H43N3O5.CH4/c1-35-37(34,38)36-17-9-3-2-8-16-27-23(32)14-15-24(33)31-18-19-10-4-5-11-20(19)25-26(29-30-28-25)21-12-6-7-13-22(21)31;1-4-7-8-9-10-22(28)25-19(17-29-15-11-20(26)23-13-5-2)18-30-16-12-21(27)24-14-6-3;/h4-7,10-13H,2-3,8-9,14-18H2,1H3,(H,27,32)(H,34,38)(H,28,29,30);19H,4-18H2,1-3H3,(H,23,26)(H,24,27)(H,25,28);1H4/p-1
InChIKeyVMBYATLXAHGRDQ-UHFFFAOYSA-M
MW1002.25 g/mol
LogP6.63
Rot. Bonds32

About N-[1,3-bis[3-oxo-3-(propylamino)propoxy]propan-2-yl]heptanamide;methane;N-[6-[methoxy(oxido)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide

N-[1,3-bis[3-oxo-3-(propylamino)propoxy]propan-2-yl]heptanamide;methane;N-[6-[methoxy(oxido)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide (PubChem CID 161336358) has the molecular formula C49H78N8O10PS- and a molecular weight of 1002.25 g/mol. Its IUPAC name is N-[1,3-bis[3-oxo-3-(propylamino)propoxy]propan-2-yl]heptanamide;methane;N-[6-[methoxy(oxido)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide.

Molecular Properties

Compound NameN-[1,3-bis[3-oxo-3-(propylamino)propoxy]propan-2-yl]heptanamide;methane;N-[6-[methoxy(oxido)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide
PubChem CID161336358
Molecular FormulaC49H78N8O10PS-
Molecular Weight1002.25 g/mol
Exact Mass1001.53
IUPAC NameN-[1,3-bis[3-oxo-3-(propylamino)propoxy]propan-2-yl]heptanamide;methane;N-[6-[methoxy(oxido)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide
SMILESC.CCCCCCC(=O)NC(COCCC(=O)NCCC)COCCC(=O)NCCC.COP([O-])(=S)OCCCCCCNC(=O)CCC(=O)N1Cc2ccccc2-c2n[nH]nc2-c2ccccc21
InChIInChI=1S/C26H32N5O5PS.C22H43N3O5.CH4/c1-35-37(34,38)36-17-9-3-2-8-16-27-23(32)14-15-24(33)31-18-19-10-4-5-11-20(19)25-26(29-30-28-25)21-12-6-7-13-22(21)31;1-4-7-8-9-10-22(28)25-19(17-29-15-11-20(26)23-13-5-2)18-30-16-12-21(27)24-14-6-3;/h4-7,10-13H,2-3,8-9,14-18H2,1H3,(H,27,32)(H,34,38)(H,28,29,30);19H,4-18H2,1-3H3,(H,23,26)(H,24,27)(H,25,28);1H4/p-1
InChIKeyVMBYATLXAHGRDQ-UHFFFAOYSA-M
XLogP6.63
TPSA238.26 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.25
LogP ≤ 56.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis[3-oxo-3-(propylamino)propoxy]propan-2-yl]heptanamide;methane;N-[6-[methoxy(oxido)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide?
The IUPAC name of N-[1,3-bis[3-oxo-3-(propylamino)propoxy]propan-2-yl]heptanamide;methane;N-[6-[methoxy(oxido)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide (CID 161336358) is N-[1,3-bis[3-oxo-3-(propylamino)propoxy]propan-2-yl]heptanamide;methane;N-[6-[methoxy(oxido)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide.
What is the SMILES notation for N-[1,3-bis[3-oxo-3-(propylamino)propoxy]propan-2-yl]heptanamide;methane;N-[6-[methoxy(oxido)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide?
The canonical SMILES for N-[1,3-bis[3-oxo-3-(propylamino)propoxy]propan-2-yl]heptanamide;methane;N-[6-[methoxy(oxido)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide is C.CCCCCCC(=O)NC(COCCC(=O)NCCC)COCCC(=O)NCCC.COP([O-])(=S)OCCCCCCNC(=O)CCC(=O)N1Cc2ccccc2-c2n[nH]nc2-c2ccccc21.
What is the InChIKey of N-[1,3-bis[3-oxo-3-(propylamino)propoxy]propan-2-yl]heptanamide;methane;N-[6-[methoxy(oxido)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide?
The InChIKey is VMBYATLXAHGRDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H32N5O5PS.C22H43N3O5.CH4/c1-35-37(34,38)36-17-9-3-2-8-16-27-23(32)14-15-24(33)31-18-19-10-4-5-11-20(19)25-26(29-30-28-25)21-12-6-7-13-22(21)31;1-4-7-8-9-10-22(28)25-19(17-29-15-11-20(26)23-13-5-2)18-30-16-12-21(27)24-14-6-3;/h4-7,10-13H,2-3,8-9,14-18H2,1H3,(H,27,32)(H,34,38)(H,28,29,30);19H,4-18H2,1-3H3,(H,23,26)(H,24,27)(H,25,28);1H4/p-1.
What are the key properties of N-[1,3-bis[3-oxo-3-(propylamino)propoxy]propan-2-yl]heptanamide;methane;N-[6-[methoxy(oxido)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide?
N-[1,3-bis[3-oxo-3-(propylamino)propoxy]propan-2-yl]heptanamide;methane;N-[6-[methoxy(oxido)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide has a molecular weight of 1002.25 g/mol, XLogP of 6.63, 32 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis[3-oxo-3-(propylamino)propoxy]propan-2-yl]heptanamide;methane;N-[6-[methoxy(oxido)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide is sourced from PubChem (CID 161336358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).