N-[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]-4-[15-[4-[[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]carbamoyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide

C82H108N14O4 — CID 136036216

IUPACN-[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]-4-[15-[4-[[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]carbamoyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide
SMILESCC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(=O)NCCCCC(=O)N(CCCCNCCCN)CCCN)C8=C(C=C(C=C8C)C)C)C=C4)C9=CC=C(C=C9)C(=O)NCCCCC(=O)N(CCCCNCCCN)CCCN)N3)C
InChIInChI=1S/C82H108N14O4/c1-55-51-57(3)75(58(4)52-55)79-69-33-29-65(91-69)77(61-21-25-63(26-22-61)81(99)89-45-9-7-19-73(97)95(49-17-39-85)47-13-11-41-87-43-15-37-83)67-31-35-71(93-67)80(76-59(5)53-56(2)54-60(76)6)72-36-32-68(94-72)78(66-30-34-70(79)92-66)62-23-27-64(28-24-62)82(100)90-46-10-8-20-74(98)96(50-18-40-86)48-14-12-42-88-44-16-38-84/h21-36,51-54,87-88,91,94H,7-20,37-50,83-86H2,1-6H3,(H,89,99)(H,90,100)
InChIKeyDVTDTUPYLNTCKP-UHFFFAOYSA-N
MW1353.80 g/mol
LogP9.70
Rot. Bonds38

About N-[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]-4-[15-[4-[[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]carbamoyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide

N-[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]-4-[15-[4-[[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]carbamoyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide (PubChem CID 136036216) has the molecular formula C82H108N14O4 and a molecular weight of 1353.80 g/mol. Its IUPAC name is N-[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]-4-[15-[4-[[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]carbamoyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide.

Molecular Properties

Compound NameN-[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]-4-[15-[4-[[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]carbamoyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide
PubChem CID136036216
Molecular FormulaC82H108N14O4
Molecular Weight1353.80 g/mol
Exact Mass1352.87
IUPAC NameN-[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]-4-[15-[4-[[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]carbamoyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide
SMILESCC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(=O)NCCCCC(=O)N(CCCCNCCCN)CCCN)C8=C(C=C(C=C8C)C)C)C=C4)C9=CC=C(C=C9)C(=O)NCCCCC(=O)N(CCCCNCCCN)CCCN)N3)C
InChIInChI=1S/C82H108N14O4/c1-55-51-57(3)75(58(4)52-55)79-69-33-29-65(91-69)77(61-21-25-63(26-22-61)81(99)89-45-9-7-19-73(97)95(49-17-39-85)47-13-11-41-87-43-15-37-83)67-31-35-71(93-67)80(76-59(5)53-56(2)54-60(76)6)72-36-32-68(94-72)78(66-30-34-70(79)92-66)62-23-27-64(28-24-62)82(100)90-46-10-8-20-74(98)96(50-18-40-86)48-14-12-42-88-44-16-38-84/h21-36,51-54,87-88,91,94H,7-20,37-50,83-86H2,1-6H3,(H,89,99)(H,90,100)
InChIKeyDVTDTUPYLNTCKP-UHFFFAOYSA-N
XLogP9.70
TPSA284.00 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds38
Heavy Atoms100
Complexity2180

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001353.80
LogP ≤ 59.70
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]-4-[15-[4-[[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]carbamoyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]-4-[15-[4-[[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]carbamoyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide?
The IUPAC name of N-[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]-4-[15-[4-[[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]carbamoyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide (CID 136036216) is N-[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]-4-[15-[4-[[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]carbamoyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide.
What is the SMILES notation for N-[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]-4-[15-[4-[[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]carbamoyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide?
The canonical SMILES for N-[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]-4-[15-[4-[[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]carbamoyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide is CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(=O)NCCCCC(=O)N(CCCCNCCCN)CCCN)C8=C(C=C(C=C8C)C)C)C=C4)C9=CC=C(C=C9)C(=O)NCCCCC(=O)N(CCCCNCCCN)CCCN)N3)C.
What is the InChIKey of N-[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]-4-[15-[4-[[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]carbamoyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide?
The InChIKey is DVTDTUPYLNTCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H108N14O4/c1-55-51-57(3)75(58(4)52-55)79-69-33-29-65(91-69)77(61-21-25-63(26-22-61)81(99)89-45-9-7-19-73(97)95(49-17-39-85)47-13-11-41-87-43-15-37-83)67-31-35-71(93-67)80(76-59(5)53-56(2)54-60(76)6)72-36-32-68(94-72)78(66-30-34-70(79)92-66)62-23-27-64(28-24-62)82(100)90-46-10-8-20-74(98)96(50-18-40-86)48-14-12-42-88-44-16-38-84/h21-36,51-54,87-88,91,94H,7-20,37-50,83-86H2,1-6H3,(H,89,99)(H,90,100).
What are the key properties of N-[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]-4-[15-[4-[[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]carbamoyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide?
N-[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]-4-[15-[4-[[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]carbamoyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide has a molecular weight of 1353.80 g/mol, XLogP of 9.70, 38 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]-4-[15-[4-[[5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentyl]carbamoyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide is sourced from PubChem (CID 136036216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).