3-[(18R)-18-[(4S)-4-amino-6-methyl-3-oxoheptyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid

C36H45N5O3 — CID 171119732

IUPAC3-[(18R)-18-[(4S)-4-amino-6-methyl-3-oxoheptyl]-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)CC(C)C)c(CCC(=O)O)c3C
InChIInChI=1S/C36H45N5O3/c1-19(2)12-27(37)33(42)10-9-26-32-17-31-25(8-11-35(43)44)22(5)30(40-31)16-24-13-20(3)28(38-24)15-23-14-21(4)29(39-23)18-34(41-32)36(26,6)7/h13-19,26-27,39-40H,8-12,37H2,1-7H3,(H,43,44)/b23-15-,24-16-,28-15-,29-18-,30-16-,31-17-,32-17-,34-18-/t26-,27-/m0/s1
InChIKeyKIVQKSRXCQACMO-FMDSIIPBSA-N
MW595.79 g/mol
LogP7.29
Rot. Bonds9

About 3-[(18R)-18-[(4S)-4-amino-6-methyl-3-oxoheptyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid

3-[(18R)-18-[(4S)-4-amino-6-methyl-3-oxoheptyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid (PubChem CID 171119732) has the molecular formula C36H45N5O3 and a molecular weight of 595.79 g/mol. Its IUPAC name is 3-[(18R)-18-[(4S)-4-amino-6-methyl-3-oxoheptyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(18R)-18-[(4S)-4-amino-6-methyl-3-oxoheptyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid
PubChem CID171119732
Molecular FormulaC36H45N5O3
Molecular Weight595.79 g/mol
Exact Mass595.35
IUPAC Name3-[(18R)-18-[(4S)-4-amino-6-methyl-3-oxoheptyl]-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)CC(C)C)c(CCC(=O)O)c3C
InChIInChI=1S/C36H45N5O3/c1-19(2)12-27(37)33(42)10-9-26-32-17-31-25(8-11-35(43)44)22(5)30(40-31)16-24-13-20(3)28(38-24)15-23-14-21(4)29(39-23)18-34(41-32)36(26,6)7/h13-19,26-27,39-40H,8-12,37H2,1-7H3,(H,43,44)/b23-15-,24-16-,28-15-,29-18-,30-16-,31-17-,32-17-,34-18-/t26-,27-/m0/s1
InChIKeyKIVQKSRXCQACMO-FMDSIIPBSA-N
XLogP7.29
TPSA137.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.79
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[(18R)-18-[(4S)-4-amino-6-methyl-3-oxoheptyl]-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-6-methyl-3-oxoheptyl]-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-6-methyl-3-oxoheptyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid (CID 171119732) is 3-[(18R)-18-[(4S)-4-amino-6-methyl-3-oxoheptyl]-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-6-methyl-3-oxoheptyl]-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-6-methyl-3-oxoheptyl]-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)CC(C)C)c(CCC(=O)O)c3C.
What is the InChIKey of 3-[(18R)-18-[(4S)-4-amino-6-methyl-3-oxoheptyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid?
The InChIKey is KIVQKSRXCQACMO-FMDSIIPBSA-N. The full InChI is InChI=1S/C36H45N5O3/c1-19(2)12-27(37)33(42)10-9-26-32-17-31-25(8-11-35(43)44)22(5)30(40-31)16-24-13-20(3)28(38-24)15-23-14-21(4)29(39-23)18-34(41-32)36(26,6)7/h13-19,26-27,39-40H,8-12,37H2,1-7H3,(H,43,44)/b23-15-,24-16-,28-15-,29-18-,30-16-,31-17-,32-17-,34-18-/t26-,27-/m0/s1.
What are the key properties of 3-[(18R)-18-[(4S)-4-amino-6-methyl-3-oxoheptyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid?
3-[(18R)-18-[(4S)-4-amino-6-methyl-3-oxoheptyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid has a molecular weight of 595.79 g/mol, XLogP of 7.29, 9 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-6-methyl-3-oxoheptyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid is sourced from PubChem (CID 171119732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).