3-[(18R)-18-[(4S)-4-amino-5-methyl-3-oxohexyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid

C35H43N5O3 — CID 171119731

IUPAC3-[(18R)-18-[(4S)-4-amino-5-methyl-3-oxohexyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid
SMILESCC1=Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C)C(C)(C)[C@H]4CCC(=O)[C@@H](N)C(C)C)c(CCC(=O)O)c3C
InChIInChI=1S/C35H43N5O3/c1-18(2)34(36)31(41)10-9-25-30-16-29-24(8-11-33(42)43)21(5)28(39-29)15-23-12-19(3)26(37-23)14-22-13-20(4)27(38-22)17-32(40-30)35(25,6)7/h12-18,25,34,38-39H,8-11,36H2,1-7H3,(H,42,43)/b22-14-,23-15-,26-14-,27-17-,28-15-,29-16-,30-16-,32-17-/t25-,34-/m0/s1
InChIKeyFVTSLVNHWKACQN-YSBKYRBQSA-N
MW581.76 g/mol
LogP6.90
Rot. Bonds8

About 3-[(18R)-18-[(4S)-4-amino-5-methyl-3-oxohexyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid

3-[(18R)-18-[(4S)-4-amino-5-methyl-3-oxohexyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid (PubChem CID 171119731) has the molecular formula C35H43N5O3 and a molecular weight of 581.76 g/mol. Its IUPAC name is 3-[(18R)-18-[(4S)-4-amino-5-methyl-3-oxohexyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(18R)-18-[(4S)-4-amino-5-methyl-3-oxohexyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid
PubChem CID171119731
Molecular FormulaC35H43N5O3
Molecular Weight581.76 g/mol
Exact Mass581.34
IUPAC Name3-[(18R)-18-[(4S)-4-amino-5-methyl-3-oxohexyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid
SMILESCC1=Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C)C(C)(C)[C@H]4CCC(=O)[C@@H](N)C(C)C)c(CCC(=O)O)c3C
InChIInChI=1S/C35H43N5O3/c1-18(2)34(36)31(41)10-9-25-30-16-29-24(8-11-33(42)43)21(5)28(39-29)15-23-12-19(3)26(37-23)14-22-13-20(4)27(38-22)17-32(40-30)35(25,6)7/h12-18,25,34,38-39H,8-11,36H2,1-7H3,(H,42,43)/b22-14-,23-15-,26-14-,27-17-,28-15-,29-16-,30-16-,32-17-/t25-,34-/m0/s1
InChIKeyFVTSLVNHWKACQN-YSBKYRBQSA-N
XLogP6.90
TPSA137.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.76
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[(18R)-18-[(4S)-4-amino-5-methyl-3-oxohexyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(18R)-18-[(4S)-4-amino-5-methyl-3-oxohexyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[(18R)-18-[(4S)-4-amino-5-methyl-3-oxohexyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid (CID 171119731) is 3-[(18R)-18-[(4S)-4-amino-5-methyl-3-oxohexyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(18R)-18-[(4S)-4-amino-5-methyl-3-oxohexyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[(18R)-18-[(4S)-4-amino-5-methyl-3-oxohexyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid is CC1=Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C)C(C)(C)[C@H]4CCC(=O)[C@@H](N)C(C)C)c(CCC(=O)O)c3C.
What is the InChIKey of 3-[(18R)-18-[(4S)-4-amino-5-methyl-3-oxohexyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid?
The InChIKey is FVTSLVNHWKACQN-YSBKYRBQSA-N. The full InChI is InChI=1S/C35H43N5O3/c1-18(2)34(36)31(41)10-9-25-30-16-29-24(8-11-33(42)43)21(5)28(39-29)15-23-12-19(3)26(37-23)14-22-13-20(4)27(38-22)17-32(40-30)35(25,6)7/h12-18,25,34,38-39H,8-11,36H2,1-7H3,(H,42,43)/b22-14-,23-15-,26-14-,27-17-,28-15-,29-16-,30-16-,32-17-/t25-,34-/m0/s1.
What are the key properties of 3-[(18R)-18-[(4S)-4-amino-5-methyl-3-oxohexyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid?
3-[(18R)-18-[(4S)-4-amino-5-methyl-3-oxohexyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid has a molecular weight of 581.76 g/mol, XLogP of 6.90, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(18R)-18-[(4S)-4-amino-5-methyl-3-oxohexyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid is sourced from PubChem (CID 171119731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).