N-[2-(2,6-diaminohexanoylamino)ethyl]-4-[10,15,20-tris[4-[2-(2,6-diaminohexanoylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide

C80H102N20O8 — CID 177424993

IUPACN-[2-(2,6-diaminohexanoylamino)ethyl]-4-[10,15,20-tris[4-[2-(2,6-diaminohexanoylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
SMILESNCCCCC(N)C(=O)NCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCNC(=O)C(N)CCCCN)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)NCCNC(=O)C(N)CCCCN)cc4)c4nc(c(-c5ccc(C(=O)NCCNC(=O)C(N)CCCCN)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C80H102N20O8/c81-37-5-1-9-57(85)77(105)93-45-41-89-73(101)53-21-13-49(14-22-53)69-61-29-31-63(97-61)70(50-15-23-54(24-16-50)74(102)90-42-46-94-78(106)58(86)10-2-6-38-82)65-33-35-67(99-65)72(52-19-27-56(28-20-52)76(104)92-44-48-96-80(108)60(88)12-4-8-40-84)68-36-34-66(100-68)71(64-32-30-62(69)98-64)51-17-25-55(26-18-51)75(103)91-43-47-95-79(107)59(87)11-3-7-39-83/h13-36,57-60,97,100H,1-12,37-48,81-88H2,(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H,94,106)(H,95,107)(H,96,108)/b69-61-,69-62-,70-63-,70-65-,71-64-,71-66-,72-67-,72-68-
InChIKeyBVDCXYVYODBYJZ-CIILXYKUSA-N
MW1471.83 g/mol
LogP4.53
Rot. Bonds40

About N-[2-(2,6-diaminohexanoylamino)ethyl]-4-[10,15,20-tris[4-[2-(2,6-diaminohexanoylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide

N-[2-(2,6-diaminohexanoylamino)ethyl]-4-[10,15,20-tris[4-[2-(2,6-diaminohexanoylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide (PubChem CID 177424993) has the molecular formula C80H102N20O8 and a molecular weight of 1471.83 g/mol. Its IUPAC name is N-[2-(2,6-diaminohexanoylamino)ethyl]-4-[10,15,20-tris[4-[2-(2,6-diaminohexanoylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide.

Molecular Properties

Compound NameN-[2-(2,6-diaminohexanoylamino)ethyl]-4-[10,15,20-tris[4-[2-(2,6-diaminohexanoylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
PubChem CID177424993
Molecular FormulaC80H102N20O8
Molecular Weight1471.83 g/mol
Exact Mass1470.82
IUPAC NameN-[2-(2,6-diaminohexanoylamino)ethyl]-4-[10,15,20-tris[4-[2-(2,6-diaminohexanoylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
SMILESNCCCCC(N)C(=O)NCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCNC(=O)C(N)CCCCN)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)NCCNC(=O)C(N)CCCCN)cc4)c4nc(c(-c5ccc(C(=O)NCCNC(=O)C(N)CCCCN)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C80H102N20O8/c81-37-5-1-9-57(85)77(105)93-45-41-89-73(101)53-21-13-49(14-22-53)69-61-29-31-63(97-61)70(50-15-23-54(24-16-50)74(102)90-42-46-94-78(106)58(86)10-2-6-38-82)65-33-35-67(99-65)72(52-19-27-56(28-20-52)76(104)92-44-48-96-80(108)60(88)12-4-8-40-84)68-36-34-66(100-68)71(64-32-30-62(69)98-64)51-17-25-55(26-18-51)75(103)91-43-47-95-79(107)59(87)11-3-7-39-83/h13-36,57-60,97,100H,1-12,37-48,81-88H2,(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H,94,106)(H,95,107)(H,96,108)/b69-61-,69-62-,70-63-,70-65-,71-64-,71-66-,72-67-,72-68-
InChIKeyBVDCXYVYODBYJZ-CIILXYKUSA-N
XLogP4.53
TPSA498.32 Ų
H-Bond Donors18
H-Bond Acceptors18
Rotatable Bonds40
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001471.83
LogP ≤ 54.53
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[2-(2,6-diaminohexanoylamino)ethyl]-4-[10,15,20-tris[4-[2-(2,6-diaminohexanoylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide with MolForge

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Related Compounds

N-(2-aminoethyl)-4-[10,15,20-tris[4-(2-aminoethylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
CID 135430515
N-[2-(dimethylamino)ethyl]-4-[10,15,20-tris[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
CID 135526929
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
CID 135449311
CID 136826851
CID 136826851
8-amino-N-[4-[10,15,20-tris[4-(8-aminooctanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide
CID 135542396
N-[5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]-4-phenylbenzamide
CID 23400721
(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
N-methyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
CID 136642660
4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]-N-[[3-[[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]phenyl]methyl]benzamide hexaiodide
CID 45266210
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
2-N,5-N-bis[2-[2-[[(2S)-2,5-diaminopentanoyl]amino]ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
CID 67550216

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-diaminohexanoylamino)ethyl]-4-[10,15,20-tris[4-[2-(2,6-diaminohexanoylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide?
The IUPAC name of N-[2-(2,6-diaminohexanoylamino)ethyl]-4-[10,15,20-tris[4-[2-(2,6-diaminohexanoylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide (CID 177424993) is N-[2-(2,6-diaminohexanoylamino)ethyl]-4-[10,15,20-tris[4-[2-(2,6-diaminohexanoylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide.
What is the SMILES notation for N-[2-(2,6-diaminohexanoylamino)ethyl]-4-[10,15,20-tris[4-[2-(2,6-diaminohexanoylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide?
The canonical SMILES for N-[2-(2,6-diaminohexanoylamino)ethyl]-4-[10,15,20-tris[4-[2-(2,6-diaminohexanoylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide is NCCCCC(N)C(=O)NCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCNC(=O)C(N)CCCCN)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)NCCNC(=O)C(N)CCCCN)cc4)c4nc(c(-c5ccc(C(=O)NCCNC(=O)C(N)CCCCN)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of N-[2-(2,6-diaminohexanoylamino)ethyl]-4-[10,15,20-tris[4-[2-(2,6-diaminohexanoylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide?
The InChIKey is BVDCXYVYODBYJZ-CIILXYKUSA-N. The full InChI is InChI=1S/C80H102N20O8/c81-37-5-1-9-57(85)77(105)93-45-41-89-73(101)53-21-13-49(14-22-53)69-61-29-31-63(97-61)70(50-15-23-54(24-16-50)74(102)90-42-46-94-78(106)58(86)10-2-6-38-82)65-33-35-67(99-65)72(52-19-27-56(28-20-52)76(104)92-44-48-96-80(108)60(88)12-4-8-40-84)68-36-34-66(100-68)71(64-32-30-62(69)98-64)51-17-25-55(26-18-51)75(103)91-43-47-95-79(107)59(87)11-3-7-39-83/h13-36,57-60,97,100H,1-12,37-48,81-88H2,(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H,94,106)(H,95,107)(H,96,108)/b69-61-,69-62-,70-63-,70-65-,71-64-,71-66-,72-67-,72-68-.
What are the key properties of N-[2-(2,6-diaminohexanoylamino)ethyl]-4-[10,15,20-tris[4-[2-(2,6-diaminohexanoylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide?
N-[2-(2,6-diaminohexanoylamino)ethyl]-4-[10,15,20-tris[4-[2-(2,6-diaminohexanoylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide has a molecular weight of 1471.83 g/mol, XLogP of 4.53, 40 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-diaminohexanoylamino)ethyl]-4-[10,15,20-tris[4-[2-(2,6-diaminohexanoylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide is sourced from PubChem (CID 177424993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).