(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

C62H88N6O12 — CID 3081766

About (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

(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 (PubChem CID 3081766) has the molecular formula C62H88N6O12 and a molecular weight of 1109.42 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 3081766
• Molecular Formula: C62H88N6O12
• Molecular Weight: 1109.42 g/mol
• Exact Mass: 1108.65
• IUPAC Name: (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
• SMILES: CCCCCCCCCCOC(C)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)=C4C)c(C)c3C(C)OCCCCCCCCCC
• InChI: InChI=1S/C62H88N6O12/c1-9-11-13-15-17-19-21-23-29-79-41(7)59-39(5)47-31-45-37(3)43(25-27-55(69)67-53(61(75)76)35-57(71)72)49(63-45)34-50-44(26-28-56(70)68-54(62(77)78)36-58(73)74)38(4)46(64-50)32-51-60(40(6)48(66-51)33-52(59)65-47)42(8)80-30-24-22-20-18-16-14-12-10-2/h31-34,41-42,53-54,65-66H,9-30,35-36H2,1-8H3,(H,67,69)(H,68,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)/b45-31-,46-32-,47-31-,48-33-,49-34-,50-34-,51-32-,52-33-/t41?,42?,53-,54-/m0/s1
• InChIKey: ASRBMCGLCGUUKP-CILYLQDRSA-N
• XLogP: 12.88
• TPSA: 283.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.42
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCCCCCCCCOC(C)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)=C4C)c(C)c3C(C)OCCCCCCCCCC.

What is the InChIKey of (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?

The InChIKey is ASRBMCGLCGUUKP-CILYLQDRSA-N. The full InChI is InChI=1S/C62H88N6O12/c1-9-11-13-15-17-19-21-23-29-79-41(7)59-39(5)47-31-45-37(3)43(25-27-55(69)67-53(61(75)76)35-57(71)72)49(63-45)34-50-44(26-28-56(70)68-54(62(77)78)36-58(73)74)38(4)46(64-50)32-51-60(40(6)48(66-51)33-52(59)65-47)42(8)80-30-24-22-20-18-16-14-12-10-2/h31-34,41-42,53-54,65-66H,9-30,35-36H2,1-8H3,(H,67,69)(H,68,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)/b45-31-,46-32-,47-31-,48-33-,49-34-,50-34-,51-32-,52-33-/t41?,42?,53-,54-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 1109.42 g/mol, XLogP of 12.88, 36 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 3081766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).