1-[[3-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-3-oxopropyl]amino]-3-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxopropane-2-sulfonic acid

About 1-[[3-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-3-oxopropyl]amino]-3-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxopropane-2-sulfonic acid

1-[[3-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-3-oxopropyl]amino]-3-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxopropane-2-sulfonic acid (PubChem CID 167319638) has the molecular formula C51H62N8O17S and a molecular weight of 1091.16 g/mol. Its IUPAC name is 1-[[3-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-3-oxopropyl]amino]-3-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxopropane-2-sulfonic acid.

Molecular Properties

Compound Name	1-[[3-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-3-oxopropyl]amino]-3-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxopropane-2-sulfonic acid
PubChem CID	167319638
Molecular Formula	C51H62N8O17S
Molecular Weight	1091.16 g/mol
Exact Mass	1090.40
IUPAC Name	1-[[3-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-3-oxopropyl]amino]-3-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxopropane-2-sulfonic acid
SMILES	O=C(CCN1C(=O)C=CC1=O)NCCCC[C@@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCOCCOCCOCCOCCC(=O)NCC(C(=O)NCCC(=O)N1c2ccccc2C#Cc2ccccc21)S(=O)(=O)O
InChI	InChI=1S/C51H62N8O17S/c60-42(19-25-57-45(63)14-15-46(57)64)52-22-6-5-9-38(56-44(62)20-26-58-47(65)16-17-48(58)66)50(68)54-24-28-74-30-32-76-34-33-75-31-29-73-27-21-43(61)55-35-41(77(70,71)72)51(69)53-23-18-49(67)59-39-10-3-1-7-36(39)12-13-37-8-2-4-11-40(37)59/h1-4,7-8,10-11,14-17,38,41H,5-6,9,18-35H2,(H,52,60)(H,53,69)(H,54,68)(H,55,61)(H,56,62)(H,70,71,72)/t38-,41?/m1/s1
InChIKey	DOBVSRAULBANBK-LDEYDGRRSA-N
XLogP	-1.08
TPSA	331.86 Å²
H-Bond Donors	6
H-Bond Acceptors	16
Rotatable Bonds	35
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.16
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-3-oxopropyl]amino]-3-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxopropane-2-sulfonic acid?

The IUPAC name of 1-[[3-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-3-oxopropyl]amino]-3-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxopropane-2-sulfonic acid (CID 167319638) is 1-[[3-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-3-oxopropyl]amino]-3-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxopropane-2-sulfonic acid.

What is the SMILES notation for 1-[[3-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-3-oxopropyl]amino]-3-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxopropane-2-sulfonic acid?

The canonical SMILES for 1-[[3-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-3-oxopropyl]amino]-3-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxopropane-2-sulfonic acid is O=C(CCN1C(=O)C=CC1=O)NCCCC[C@@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCOCCOCCOCCOCCC(=O)NCC(C(=O)NCCC(=O)N1c2ccccc2C#Cc2ccccc21)S(=O)(=O)O.

What is the InChIKey of 1-[[3-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-3-oxopropyl]amino]-3-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxopropane-2-sulfonic acid?

The InChIKey is DOBVSRAULBANBK-LDEYDGRRSA-N. The full InChI is InChI=1S/C51H62N8O17S/c60-42(19-25-57-45(63)14-15-46(57)64)52-22-6-5-9-38(56-44(62)20-26-58-47(65)16-17-48(58)66)50(68)54-24-28-74-30-32-76-34-33-75-31-29-73-27-21-43(61)55-35-41(77(70,71)72)51(69)53-23-18-49(67)59-39-10-3-1-7-36(39)12-13-37-8-2-4-11-40(37)59/h1-4,7-8,10-11,14-17,38,41H,5-6,9,18-35H2,(H,52,60)(H,53,69)(H,54,68)(H,55,61)(H,56,62)(H,70,71,72)/t38-,41?/m1/s1.

What are the key properties of 1-[[3-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-3-oxopropyl]amino]-3-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxopropane-2-sulfonic acid?

Where does this data come from?

All data for 1-[[3-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-3-oxopropyl]amino]-3-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxopropane-2-sulfonic acid is sourced from PubChem (CID 167319638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).