(2S)-2-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoic acid

C38H41N5O4 — CID 165081238

About (2S)-2-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoic acid

(2S)-2-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoic acid (PubChem CID 165081238) has the molecular formula C38H41N5O4 and a molecular weight of 631.78 g/mol. Its IUPAC name is (2S)-2-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoic acid
• PubChem CID: 165081238
• Molecular Formula: C38H41N5O4
• Molecular Weight: 631.78 g/mol
• Exact Mass: 631.32
• IUPAC Name: (2S)-2-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoic acid
• SMILES: C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(C)=O)C(CCC(=O)N[C@@H](C)C(=O)O)=C4C)c(C)c3C=C
• InChI: InChI=1S/C38H41N5O4/c1-9-25-20(4)29-15-30-23(7)28(13-14-37(45)39-24(8)38(46)47)36(42-30)18-35-27(12-11-19(3)44)22(6)32(43-35)17-34-26(10-2)21(5)31(41-34)16-33(25)40-29/h9-10,15-18,24,40-41H,1-2,11-14H2,3-8H3,(H,39,45)(H,46,47)/b29-15-,30-15-,31-16-,32-17-,33-16-,34-17-,35-18-,36-18-/t24-/m0/s1
• InChIKey: HBXMDXJRHHWZJE-UKTJFHMLSA-N
• XLogP: 7.82
• TPSA: 140.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.78
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoic acid?

The IUPAC name of (2S)-2-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoic acid (CID 165081238) is (2S)-2-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoic acid.

What is the SMILES notation for (2S)-2-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoic acid?

The canonical SMILES for (2S)-2-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoic acid is C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(C)=O)C(CCC(=O)N[C@@H](C)C(=O)O)=C4C)c(C)c3C=C.

What is the InChIKey of (2S)-2-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoic acid?

The InChIKey is HBXMDXJRHHWZJE-UKTJFHMLSA-N. The full InChI is InChI=1S/C38H41N5O4/c1-9-25-20(4)29-15-30-23(7)28(13-14-37(45)39-24(8)38(46)47)36(42-30)18-35-27(12-11-19(3)44)22(6)32(43-35)17-34-26(10-2)21(5)31(41-34)16-33(25)40-29/h9-10,15-18,24,40-41H,1-2,11-14H2,3-8H3,(H,39,45)(H,46,47)/b29-15-,30-15-,31-16-,32-17-,33-16-,34-17-,35-18-,36-18-/t24-/m0/s1.

What are the key properties of (2S)-2-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoic acid?

(2S)-2-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoic acid has a molecular weight of 631.78 g/mol, XLogP of 7.82, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoic acid is sourced from PubChem (CID 165081238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).