N-(4-aminobutyl)-5-[3-[18-[3-[[5-[4-aminobutyl(3-aminopropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-N-(3-aminopropyl)pentanamide

C58H86N12O4 — CID 44564288

IUPACN-(4-aminobutyl)-5-[3-[18-[3-[[5-[4-aminobutyl(3-aminopropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-N-(3-aminopropyl)pentanamide
SMILESC=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NCCCCC(=O)N(CCCN)CCCCN)C(CCC(=O)NCCCCC(=O)N(CCCN)CCCCN)=C4C)c(C)c3C=C
InChIInChI=1S/C58H86N12O4/c1-7-43-39(3)47-35-48-41(5)45(21-23-55(71)63-29-13-9-19-57(73)69(33-17-27-61)31-15-11-25-59)53(67-48)38-54-46(42(6)50(68-54)37-52-44(8-2)40(4)49(66-52)36-51(43)65-47)22-24-56(72)64-30-14-10-20-58(74)70(34-18-28-62)32-16-12-26-60/h7-8,35-38,65-66H,1-2,9-34,59-62H2,3-6H3,(H,63,71)(H,64,72)/b47-35-,48-35-,49-36-,50-37-,51-36-,52-37-,53-38-,54-38-
InChIKeyZWZCISAMQHOKMK-WTYXAJKVSA-N
MW1015.41 g/mol
LogP8.05
Rot. Bonds32

About N-(4-aminobutyl)-5-[3-[18-[3-[[5-[4-aminobutyl(3-aminopropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-N-(3-aminopropyl)pentanamide

N-(4-aminobutyl)-5-[3-[18-[3-[[5-[4-aminobutyl(3-aminopropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-N-(3-aminopropyl)pentanamide (PubChem CID 44564288) has the molecular formula C58H86N12O4 and a molecular weight of 1015.41 g/mol. Its IUPAC name is N-(4-aminobutyl)-5-[3-[18-[3-[[5-[4-aminobutyl(3-aminopropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-N-(3-aminopropyl)pentanamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-5-[3-[18-[3-[[5-[4-aminobutyl(3-aminopropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-N-(3-aminopropyl)pentanamide
PubChem CID44564288
Molecular FormulaC58H86N12O4
Molecular Weight1015.41 g/mol
Exact Mass1014.69
IUPAC NameN-(4-aminobutyl)-5-[3-[18-[3-[[5-[4-aminobutyl(3-aminopropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-N-(3-aminopropyl)pentanamide
SMILESC=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NCCCCC(=O)N(CCCN)CCCCN)C(CCC(=O)NCCCCC(=O)N(CCCN)CCCCN)=C4C)c(C)c3C=C
InChIInChI=1S/C58H86N12O4/c1-7-43-39(3)47-35-48-41(5)45(21-23-55(71)63-29-13-9-19-57(73)69(33-17-27-61)31-15-11-25-59)53(67-48)38-54-46(42(6)50(68-54)37-52-44(8-2)40(4)49(66-52)36-51(43)65-47)22-24-56(72)64-30-14-10-20-58(74)70(34-18-28-62)32-16-12-26-60/h7-8,35-38,65-66H,1-2,9-34,59-62H2,3-6H3,(H,63,71)(H,64,72)/b47-35-,48-35-,49-36-,50-37-,51-36-,52-37-,53-38-,54-38-
InChIKeyZWZCISAMQHOKMK-WTYXAJKVSA-N
XLogP8.05
TPSA260.26 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.41
LogP ≤ 58.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-(4-aminobutyl)-5-[3-[18-[3-[[5-[4-aminobutyl(3-aminopropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-N-(3-aminopropyl)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-5-[3-[18-[3-[[5-[4-aminobutyl(3-aminopropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-N-(3-aminopropyl)pentanamide?
The IUPAC name of N-(4-aminobutyl)-5-[3-[18-[3-[[5-[4-aminobutyl(3-aminopropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-N-(3-aminopropyl)pentanamide (CID 44564288) is N-(4-aminobutyl)-5-[3-[18-[3-[[5-[4-aminobutyl(3-aminopropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-N-(3-aminopropyl)pentanamide.
What is the SMILES notation for N-(4-aminobutyl)-5-[3-[18-[3-[[5-[4-aminobutyl(3-aminopropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-N-(3-aminopropyl)pentanamide?
The canonical SMILES for N-(4-aminobutyl)-5-[3-[18-[3-[[5-[4-aminobutyl(3-aminopropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-N-(3-aminopropyl)pentanamide is C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NCCCCC(=O)N(CCCN)CCCCN)C(CCC(=O)NCCCCC(=O)N(CCCN)CCCCN)=C4C)c(C)c3C=C.
What is the InChIKey of N-(4-aminobutyl)-5-[3-[18-[3-[[5-[4-aminobutyl(3-aminopropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-N-(3-aminopropyl)pentanamide?
The InChIKey is ZWZCISAMQHOKMK-WTYXAJKVSA-N. The full InChI is InChI=1S/C58H86N12O4/c1-7-43-39(3)47-35-48-41(5)45(21-23-55(71)63-29-13-9-19-57(73)69(33-17-27-61)31-15-11-25-59)53(67-48)38-54-46(42(6)50(68-54)37-52-44(8-2)40(4)49(66-52)36-51(43)65-47)22-24-56(72)64-30-14-10-20-58(74)70(34-18-28-62)32-16-12-26-60/h7-8,35-38,65-66H,1-2,9-34,59-62H2,3-6H3,(H,63,71)(H,64,72)/b47-35-,48-35-,49-36-,50-37-,51-36-,52-37-,53-38-,54-38-.
What are the key properties of N-(4-aminobutyl)-5-[3-[18-[3-[[5-[4-aminobutyl(3-aminopropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-N-(3-aminopropyl)pentanamide?
N-(4-aminobutyl)-5-[3-[18-[3-[[5-[4-aminobutyl(3-aminopropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-N-(3-aminopropyl)pentanamide has a molecular weight of 1015.41 g/mol, XLogP of 8.05, 32 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-5-[3-[18-[3-[[5-[4-aminobutyl(3-aminopropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-N-(3-aminopropyl)pentanamide is sourced from PubChem (CID 44564288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).