3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-amine

C32H39N5 — CID 168897582

IUPAC3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-amine
SMILESC=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCCN)[C@@H]3C
InChIInChI=1S/C32H39N5/c1-8-22-19(5)28-16-31-23(9-2)18(4)27(35-31)15-29-20(6)24(11-10-12-33)32(37-29)21(7)26-13-17(3)25(34-26)14-30(22)36-28/h9,13-16,20,24,35-36H,2,8,10-12,33H2,1,3-7H3/b25-14-,26-21-,27-15-,28-16-,29-15-,30-14-,31-16-,32-21-/t20-,24-/m0/s1
InChIKeyMNUKXNJLTSHSLZ-DXFHMFOXSA-N
MW493.70 g/mol
LogP7.63
Rot. Bonds5

About 3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-amine

3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-amine (PubChem CID 168897582) has the molecular formula C32H39N5 and a molecular weight of 493.70 g/mol. Its IUPAC name is 3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-amine
PubChem CID168897582
Molecular FormulaC32H39N5
Molecular Weight493.70 g/mol
Exact Mass493.32
IUPAC Name3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-amine
SMILESC=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCCN)[C@@H]3C
InChIInChI=1S/C32H39N5/c1-8-22-19(5)28-16-31-23(9-2)18(4)27(35-31)15-29-20(6)24(11-10-12-33)32(37-29)21(7)26-13-17(3)25(34-26)14-30(22)36-28/h9,13-16,20,24,35-36H,2,8,10-12,33H2,1,3-7H3/b25-14-,26-21-,27-15-,28-16-,29-15-,30-14-,31-16-,32-21-/t20-,24-/m0/s1
InChIKeyMNUKXNJLTSHSLZ-DXFHMFOXSA-N
XLogP7.63
TPSA83.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.70
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-amine?
The IUPAC name of 3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-amine (CID 168897582) is 3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-amine.
What is the SMILES notation for 3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-amine?
The canonical SMILES for 3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-amine is C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCCN)[C@@H]3C.
What is the InChIKey of 3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-amine?
The InChIKey is MNUKXNJLTSHSLZ-DXFHMFOXSA-N. The full InChI is InChI=1S/C32H39N5/c1-8-22-19(5)28-16-31-23(9-2)18(4)27(35-31)15-29-20(6)24(11-10-12-33)32(37-29)21(7)26-13-17(3)25(34-26)14-30(22)36-28/h9,13-16,20,24,35-36H,2,8,10-12,33H2,1,3-7H3/b25-14-,26-21-,27-15-,28-16-,29-15-,30-14-,31-16-,32-21-/t20-,24-/m0/s1.
What are the key properties of 3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-amine?
3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-amine has a molecular weight of 493.70 g/mol, XLogP of 7.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-amine is sourced from PubChem (CID 168897582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).