N-[(8S)-10-[3-[3-(3-aminopropoxy)-5-butoxyphenoxy]propylamino]-8-(methylamino)-7,10-dioxodecyl]-3,4,5-tris(hex-5-ynoxy)benzamide;3-[3,5-bis(3-aminopropoxy)phenoxy]propan-1-amine;bis((3S)-3-(methylamino)-4-oxo-10-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]decanoic acid)

C139H203N11O26 — CID 160847608

IUPACN-[(8S)-10-[3-[3-(3-aminopropoxy)-5-butoxyphenoxy]propylamino]-8-(methylamino)-7,10-dioxodecyl]-3,4,5-tris(hex-5-ynoxy)benzamide;3-[3,5-bis(3-aminopropoxy)phenoxy]propan-1-amine;bis((3S)-3-(methylamino)-4-oxo-10-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]decanoic acid)
SMILESC#CCCCCOc1cc(C(=O)NCCCCCCC(=O)[C@H](CC(=O)NCCCOc2cc(OCCCC)cc(OCCCN)c2)NC)cc(OCCCCC#C)c1OCCCCC#C.C#CCCCCOc1cc(C(=O)NCCCCCCC(=O)[C@H](CC(=O)O)NC)cc(OCCCCC#C)c1OCCCCC#C.C#CCCCCOc1cc(C(=O)NCCCCCCC(=O)[C@H](CC(=O)O)NC)cc(OCCCCC#C)c1OCCCCC#C.NCCCOc1cc(OCCCN)cc(OCCCN)c1
InChIInChI=1S/C52H76N4O9.2C36H50N2O7.C15H27N3O3/c1-6-10-14-21-31-63-48-36-42(37-49(64-32-22-15-11-7-2)51(48)65-33-23-16-12-8-3)52(59)56-28-20-18-17-19-26-47(57)46(54-5)41-50(58)55-29-25-35-62-45-39-43(60-30-13-9-4)38-44(40-45)61-34-24-27-53;2*1-5-8-11-18-23-43-32-26-29(27-33(44-24-19-12-9-6-2)35(32)45-25-20-13-10-7-3)36(42)38-22-17-15-14-16-21-31(39)30(37-4)28-34(40)41;16-4-1-7-19-13-10-14(20-8-2-5-17)12-15(11-13)21-9-3-6-18/h1-3,36-40,46,54H,9-35,41,53H2,4-5H3,(H,55,58)(H,56,59);2*1-3,26-27,30,37H,8-25,28H2,4H3,(H,38,42)(H,40,41);10-12H,1-9,16-18H2/t46-;2*30-;/m000./s1
InChIKeySIVQLLQPOCDSJD-RVSOXNAPSA-N
MW2444.20 g/mol
LogP19.91
Rot. Bonds106

About N-[(8S)-10-[3-[3-(3-aminopropoxy)-5-butoxyphenoxy]propylamino]-8-(methylamino)-7,10-dioxodecyl]-3,4,5-tris(hex-5-ynoxy)benzamide;3-[3,5-bis(3-aminopropoxy)phenoxy]propan-1-amine;bis((3S)-3-(methylamino)-4-oxo-10-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]decanoic acid)

N-[(8S)-10-[3-[3-(3-aminopropoxy)-5-butoxyphenoxy]propylamino]-8-(methylamino)-7,10-dioxodecyl]-3,4,5-tris(hex-5-ynoxy)benzamide;3-[3,5-bis(3-aminopropoxy)phenoxy]propan-1-amine;bis((3S)-3-(methylamino)-4-oxo-10-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]decanoic acid) (PubChem CID 160847608) has the molecular formula C139H203N11O26 and a molecular weight of 2444.20 g/mol. Its IUPAC name is N-[(8S)-10-[3-[3-(3-aminopropoxy)-5-butoxyphenoxy]propylamino]-8-(methylamino)-7,10-dioxodecyl]-3,4,5-tris(hex-5-ynoxy)benzamide;3-[3,5-bis(3-aminopropoxy)phenoxy]propan-1-amine;bis((3S)-3-(methylamino)-4-oxo-10-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]decanoic acid).

Molecular Properties

Compound NameN-[(8S)-10-[3-[3-(3-aminopropoxy)-5-butoxyphenoxy]propylamino]-8-(methylamino)-7,10-dioxodecyl]-3,4,5-tris(hex-5-ynoxy)benzamide;3-[3,5-bis(3-aminopropoxy)phenoxy]propan-1-amine;bis((3S)-3-(methylamino)-4-oxo-10-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]decanoic acid)
PubChem CID160847608
Molecular FormulaC139H203N11O26
Molecular Weight2444.20 g/mol
Exact Mass2442.49
IUPAC NameN-[(8S)-10-[3-[3-(3-aminopropoxy)-5-butoxyphenoxy]propylamino]-8-(methylamino)-7,10-dioxodecyl]-3,4,5-tris(hex-5-ynoxy)benzamide;3-[3,5-bis(3-aminopropoxy)phenoxy]propan-1-amine;bis((3S)-3-(methylamino)-4-oxo-10-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]decanoic acid)
SMILESC#CCCCCOc1cc(C(=O)NCCCCCCC(=O)[C@H](CC(=O)NCCCOc2cc(OCCCC)cc(OCCCN)c2)NC)cc(OCCCCC#C)c1OCCCCC#C.C#CCCCCOc1cc(C(=O)NCCCCCCC(=O)[C@H](CC(=O)O)NC)cc(OCCCCC#C)c1OCCCCC#C.C#CCCCCOc1cc(C(=O)NCCCCCCC(=O)[C@H](CC(=O)O)NC)cc(OCCCCC#C)c1OCCCCC#C.NCCCOc1cc(OCCCN)cc(OCCCN)c1
InChIInChI=1S/C52H76N4O9.2C36H50N2O7.C15H27N3O3/c1-6-10-14-21-31-63-48-36-42(37-49(64-32-22-15-11-7-2)51(48)65-33-23-16-12-8-3)52(59)56-28-20-18-17-19-26-47(57)46(54-5)41-50(58)55-29-25-35-62-45-39-43(60-30-13-9-4)38-44(40-45)61-34-24-27-53;2*1-5-8-11-18-23-43-32-26-29(27-33(44-24-19-12-9-6-2)35(32)45-25-20-13-10-7-3)36(42)38-22-17-15-14-16-21-31(39)30(37-4)28-34(40)41;16-4-1-7-19-13-10-14(20-8-2-5-17)12-15(11-13)21-9-3-6-18/h1-3,36-40,46,54H,9-35,41,53H2,4-5H3,(H,55,58)(H,56,59);2*1-3,26-27,30,37H,8-25,28H2,4H3,(H,38,42)(H,40,41);10-12H,1-9,16-18H2/t46-;2*30-;/m000./s1
InChIKeySIVQLLQPOCDSJD-RVSOXNAPSA-N
XLogP19.91
TPSA520.83 Ų
H-Bond Donors13
H-Bond Acceptors31
Rotatable Bonds106
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002444.20
LogP ≤ 519.91
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze N-[(8S)-10-[3-[3-(3-aminopropoxy)-5-butoxyphenoxy]propylamino]-8-(methylamino)-7,10-dioxodecyl]-3,4,5-tris(hex-5-ynoxy)benzamide;3-[3,5-bis(3-aminopropoxy)phenoxy]propan-1-amine;bis((3S)-3-(methylamino)-4-oxo-10-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]decanoic acid) with MolForge

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Related Compounds

(3S)-3-(methylamino)-4-oxo-4-[5-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]pentylamino]butanoic acid
CID 134461868
3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide
CID 102133927
6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid
CID 102513410
3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide
CID 102112474
3,4,5-tridodecoxy-N-[3-[3-[(3,4,5-tridodecoxybenzoyl)amino]propylamino]propyl]benzamide
CID 102473799
methyl 3,4,5-tris[3-(pent-4-ynoylamino)propoxy]benzoate
CID 71653530
bis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate
CID 102587410
3-[5-[[5-[6-(methylamino)hexanoylamino]-6-oxoheptyl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
CID 146326430
N-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide
CID 102351559
1-[3,4,5-tris(hex-5-ynoxy)phenyl]ethanone
CID 166834577
N-[4-(4-chlorophenoxy)butyl]-3,4,5-triethoxybenzamide
CID 16571870
(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2R)-3-sulfanyl-2-[6-[[3,4,5-tris(3-aminopropoxy)benzoyl]amino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 51355696

Frequently Asked Questions

What is the IUPAC name of N-[(8S)-10-[3-[3-(3-aminopropoxy)-5-butoxyphenoxy]propylamino]-8-(methylamino)-7,10-dioxodecyl]-3,4,5-tris(hex-5-ynoxy)benzamide;3-[3,5-bis(3-aminopropoxy)phenoxy]propan-1-amine;bis((3S)-3-(methylamino)-4-oxo-10-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]decanoic acid)?
The IUPAC name of N-[(8S)-10-[3-[3-(3-aminopropoxy)-5-butoxyphenoxy]propylamino]-8-(methylamino)-7,10-dioxodecyl]-3,4,5-tris(hex-5-ynoxy)benzamide;3-[3,5-bis(3-aminopropoxy)phenoxy]propan-1-amine;bis((3S)-3-(methylamino)-4-oxo-10-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]decanoic acid) (CID 160847608) is N-[(8S)-10-[3-[3-(3-aminopropoxy)-5-butoxyphenoxy]propylamino]-8-(methylamino)-7,10-dioxodecyl]-3,4,5-tris(hex-5-ynoxy)benzamide;3-[3,5-bis(3-aminopropoxy)phenoxy]propan-1-amine;bis((3S)-3-(methylamino)-4-oxo-10-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]decanoic acid).
What is the SMILES notation for N-[(8S)-10-[3-[3-(3-aminopropoxy)-5-butoxyphenoxy]propylamino]-8-(methylamino)-7,10-dioxodecyl]-3,4,5-tris(hex-5-ynoxy)benzamide;3-[3,5-bis(3-aminopropoxy)phenoxy]propan-1-amine;bis((3S)-3-(methylamino)-4-oxo-10-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]decanoic acid)?
The canonical SMILES for N-[(8S)-10-[3-[3-(3-aminopropoxy)-5-butoxyphenoxy]propylamino]-8-(methylamino)-7,10-dioxodecyl]-3,4,5-tris(hex-5-ynoxy)benzamide;3-[3,5-bis(3-aminopropoxy)phenoxy]propan-1-amine;bis((3S)-3-(methylamino)-4-oxo-10-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]decanoic acid) is C#CCCCCOc1cc(C(=O)NCCCCCCC(=O)[C@H](CC(=O)NCCCOc2cc(OCCCC)cc(OCCCN)c2)NC)cc(OCCCCC#C)c1OCCCCC#C.C#CCCCCOc1cc(C(=O)NCCCCCCC(=O)[C@H](CC(=O)O)NC)cc(OCCCCC#C)c1OCCCCC#C.C#CCCCCOc1cc(C(=O)NCCCCCCC(=O)[C@H](CC(=O)O)NC)cc(OCCCCC#C)c1OCCCCC#C.NCCCOc1cc(OCCCN)cc(OCCCN)c1.
What is the InChIKey of N-[(8S)-10-[3-[3-(3-aminopropoxy)-5-butoxyphenoxy]propylamino]-8-(methylamino)-7,10-dioxodecyl]-3,4,5-tris(hex-5-ynoxy)benzamide;3-[3,5-bis(3-aminopropoxy)phenoxy]propan-1-amine;bis((3S)-3-(methylamino)-4-oxo-10-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]decanoic acid)?
The InChIKey is SIVQLLQPOCDSJD-RVSOXNAPSA-N. The full InChI is InChI=1S/C52H76N4O9.2C36H50N2O7.C15H27N3O3/c1-6-10-14-21-31-63-48-36-42(37-49(64-32-22-15-11-7-2)51(48)65-33-23-16-12-8-3)52(59)56-28-20-18-17-19-26-47(57)46(54-5)41-50(58)55-29-25-35-62-45-39-43(60-30-13-9-4)38-44(40-45)61-34-24-27-53;2*1-5-8-11-18-23-43-32-26-29(27-33(44-24-19-12-9-6-2)35(32)45-25-20-13-10-7-3)36(42)38-22-17-15-14-16-21-31(39)30(37-4)28-34(40)41;16-4-1-7-19-13-10-14(20-8-2-5-17)12-15(11-13)21-9-3-6-18/h1-3,36-40,46,54H,9-35,41,53H2,4-5H3,(H,55,58)(H,56,59);2*1-3,26-27,30,37H,8-25,28H2,4H3,(H,38,42)(H,40,41);10-12H,1-9,16-18H2/t46-;2*30-;/m000./s1.
What are the key properties of N-[(8S)-10-[3-[3-(3-aminopropoxy)-5-butoxyphenoxy]propylamino]-8-(methylamino)-7,10-dioxodecyl]-3,4,5-tris(hex-5-ynoxy)benzamide;3-[3,5-bis(3-aminopropoxy)phenoxy]propan-1-amine;bis((3S)-3-(methylamino)-4-oxo-10-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]decanoic acid)?
N-[(8S)-10-[3-[3-(3-aminopropoxy)-5-butoxyphenoxy]propylamino]-8-(methylamino)-7,10-dioxodecyl]-3,4,5-tris(hex-5-ynoxy)benzamide;3-[3,5-bis(3-aminopropoxy)phenoxy]propan-1-amine;bis((3S)-3-(methylamino)-4-oxo-10-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]decanoic acid) has a molecular weight of 2444.20 g/mol, XLogP of 19.91, 106 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8S)-10-[3-[3-(3-aminopropoxy)-5-butoxyphenoxy]propylamino]-8-(methylamino)-7,10-dioxodecyl]-3,4,5-tris(hex-5-ynoxy)benzamide;3-[3,5-bis(3-aminopropoxy)phenoxy]propan-1-amine;bis((3S)-3-(methylamino)-4-oxo-10-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]decanoic acid) is sourced from PubChem (CID 160847608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).