2-[3-[18-[3-[(1-carboxy-2-phenylethyl)amino]-3-oxopropyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-3-phenylpropanoic acid

C52H56N6O6 — CID 10373406

IUPAC2-[3-[18-[3-[(1-carboxy-2-phenylethyl)amino]-3-oxopropyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-3-phenylpropanoic acid
SMILESCCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NC(Cc1ccccc1)C(=O)O)C(CCC(=O)NC(Cc1ccccc1)C(=O)O)=C4C)c(C)c3CC
InChIInChI=1S/C52H56N6O6/c1-7-35-29(3)39-25-40-31(5)37(19-21-49(59)57-47(51(61)62)23-33-15-11-9-12-16-33)45(55-40)28-46-38(20-22-50(60)58-48(52(63)64)24-34-17-13-10-14-18-34)32(6)42(56-46)27-44-36(8-2)30(4)41(54-44)26-43(35)53-39/h9-18,25-28,47-48,53-54H,7-8,19-24H2,1-6H3,(H,57,59)(H,58,60)(H,61,62)(H,63,64)/b39-25-,40-25-,41-26-,42-27-,43-26-,44-27-,45-28-,46-28-
InChIKeyKGOMVPPJFILUDV-ACCYKMTPSA-N
MW861.06 g/mol
LogP9.10
Rot. Bonds16

About 2-[3-[18-[3-[(1-carboxy-2-phenylethyl)amino]-3-oxopropyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-3-phenylpropanoic acid

2-[3-[18-[3-[(1-carboxy-2-phenylethyl)amino]-3-oxopropyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-3-phenylpropanoic acid (PubChem CID 10373406) has the molecular formula C52H56N6O6 and a molecular weight of 861.06 g/mol. Its IUPAC name is 2-[3-[18-[3-[(1-carboxy-2-phenylethyl)amino]-3-oxopropyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[3-[18-[3-[(1-carboxy-2-phenylethyl)amino]-3-oxopropyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-3-phenylpropanoic acid
PubChem CID10373406
Molecular FormulaC52H56N6O6
Molecular Weight861.06 g/mol
Exact Mass860.43
IUPAC Name2-[3-[18-[3-[(1-carboxy-2-phenylethyl)amino]-3-oxopropyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-3-phenylpropanoic acid
SMILESCCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NC(Cc1ccccc1)C(=O)O)C(CCC(=O)NC(Cc1ccccc1)C(=O)O)=C4C)c(C)c3CC
InChIInChI=1S/C52H56N6O6/c1-7-35-29(3)39-25-40-31(5)37(19-21-49(59)57-47(51(61)62)23-33-15-11-9-12-16-33)45(55-40)28-46-38(20-22-50(60)58-48(52(63)64)24-34-17-13-10-14-18-34)32(6)42(56-46)27-44-36(8-2)30(4)41(54-44)26-43(35)53-39/h9-18,25-28,47-48,53-54H,7-8,19-24H2,1-6H3,(H,57,59)(H,58,60)(H,61,62)(H,63,64)/b39-25-,40-25-,41-26-,42-27-,43-26-,44-27-,45-28-,46-28-
InChIKeyKGOMVPPJFILUDV-ACCYKMTPSA-N
XLogP9.10
TPSA190.16 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.06
LogP ≤ 59.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[3-[18-[3-[(1-carboxy-2-phenylethyl)amino]-3-oxopropyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;chromium(3+);trichloride
CID 173095258
tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(manganese(3+))
CID 173357328
3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate;manganese(2+)
CID 10054601
3,7,18-tris(2-carboxyethyl)-13-ethyl-8,12,17-trimethyl-21,23-dihydroporphyrin-2-carboxylic acid
CID 71695831
2,7,12,17-tetramethyl-3,8,13,18-tetrakis(2-phenylethyl)-21,22-dihydroporphyrin
CID 11072769
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 173127743
(2-nitrophenyl) 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate
CID 11803488
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,21-pentamethyl-22H-porphyrin-2-yl]propanoic acid
CID 175667496
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[18-(2-carboxyethyl)-8-ethyl-13-(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 50913330
(2S)-2-[3-[8,13-bis(1-decoxyethyl)-18-[3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]butanedioic acid
CID 3081766
3-[7-[1-[5-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]pentoxy]ethyl]-18-(2-carboxyethyl)-12-ethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 135682946
3-[7,13,18-tris(2-carboxylatoethyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 20849015

Frequently Asked Questions

What is the IUPAC name of 2-[3-[18-[3-[(1-carboxy-2-phenylethyl)amino]-3-oxopropyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[3-[18-[3-[(1-carboxy-2-phenylethyl)amino]-3-oxopropyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-3-phenylpropanoic acid (CID 10373406) is 2-[3-[18-[3-[(1-carboxy-2-phenylethyl)amino]-3-oxopropyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[3-[18-[3-[(1-carboxy-2-phenylethyl)amino]-3-oxopropyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[3-[18-[3-[(1-carboxy-2-phenylethyl)amino]-3-oxopropyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-3-phenylpropanoic acid is CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NC(Cc1ccccc1)C(=O)O)C(CCC(=O)NC(Cc1ccccc1)C(=O)O)=C4C)c(C)c3CC.
What is the InChIKey of 2-[3-[18-[3-[(1-carboxy-2-phenylethyl)amino]-3-oxopropyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-3-phenylpropanoic acid?
The InChIKey is KGOMVPPJFILUDV-ACCYKMTPSA-N. The full InChI is InChI=1S/C52H56N6O6/c1-7-35-29(3)39-25-40-31(5)37(19-21-49(59)57-47(51(61)62)23-33-15-11-9-12-16-33)45(55-40)28-46-38(20-22-50(60)58-48(52(63)64)24-34-17-13-10-14-18-34)32(6)42(56-46)27-44-36(8-2)30(4)41(54-44)26-43(35)53-39/h9-18,25-28,47-48,53-54H,7-8,19-24H2,1-6H3,(H,57,59)(H,58,60)(H,61,62)(H,63,64)/b39-25-,40-25-,41-26-,42-27-,43-26-,44-27-,45-28-,46-28-.
What are the key properties of 2-[3-[18-[3-[(1-carboxy-2-phenylethyl)amino]-3-oxopropyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-3-phenylpropanoic acid?
2-[3-[18-[3-[(1-carboxy-2-phenylethyl)amino]-3-oxopropyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-3-phenylpropanoic acid has a molecular weight of 861.06 g/mol, XLogP of 9.10, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[18-[3-[(1-carboxy-2-phenylethyl)amino]-3-oxopropyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 10373406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).