N-(5-chloropentyl)-3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methylpropanamide

C38H48ClN5O — CID 170399294

IUPACN-(5-chloropentyl)-3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methylpropanamide
SMILESC=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)N(C)CCCCCCl)[C@@H]3C
InChIInChI=1S/C38H48ClN5O/c1-9-27-24(5)33-21-36-28(10-2)23(4)32(41-36)20-34-25(6)29(14-15-37(45)44(8)17-13-11-12-16-39)38(43-34)26(7)31-18-22(3)30(40-31)19-35(27)42-33/h10,18-21,25,29,41-42H,2,9,11-17H2,1,3-8H3/b30-19-,31-26-,32-20-,33-21-,34-20-,35-19-,36-21-,38-26-/t25-,29-/m0/s1
InChIKeyFMFOKUROYZRBIV-UTDCCGOBSA-N
MW626.29 g/mol
LogP9.54
Rot. Bonds10

About N-(5-chloropentyl)-3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methylpropanamide

N-(5-chloropentyl)-3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methylpropanamide (PubChem CID 170399294) has the molecular formula C38H48ClN5O and a molecular weight of 626.29 g/mol. Its IUPAC name is N-(5-chloropentyl)-3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-(5-chloropentyl)-3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methylpropanamide
PubChem CID170399294
Molecular FormulaC38H48ClN5O
Molecular Weight626.29 g/mol
Exact Mass625.35
IUPAC NameN-(5-chloropentyl)-3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methylpropanamide
SMILESC=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)N(C)CCCCCCl)[C@@H]3C
InChIInChI=1S/C38H48ClN5O/c1-9-27-24(5)33-21-36-28(10-2)23(4)32(41-36)20-34-25(6)29(14-15-37(45)44(8)17-13-11-12-16-39)38(43-34)26(7)31-18-22(3)30(40-31)19-35(27)42-33/h10,18-21,25,29,41-42H,2,9,11-17H2,1,3-8H3/b30-19-,31-26-,32-20-,33-21-,34-20-,35-19-,36-21-,38-26-/t25-,29-/m0/s1
InChIKeyFMFOKUROYZRBIV-UTDCCGOBSA-N
XLogP9.54
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.29
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloropentyl)-3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methylpropanamide?
The IUPAC name of N-(5-chloropentyl)-3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methylpropanamide (CID 170399294) is N-(5-chloropentyl)-3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methylpropanamide.
What is the SMILES notation for N-(5-chloropentyl)-3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methylpropanamide?
The canonical SMILES for N-(5-chloropentyl)-3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methylpropanamide is C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)N(C)CCCCCCl)[C@@H]3C.
What is the InChIKey of N-(5-chloropentyl)-3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methylpropanamide?
The InChIKey is FMFOKUROYZRBIV-UTDCCGOBSA-N. The full InChI is InChI=1S/C38H48ClN5O/c1-9-27-24(5)33-21-36-28(10-2)23(4)32(41-36)20-34-25(6)29(14-15-37(45)44(8)17-13-11-12-16-39)38(43-34)26(7)31-18-22(3)30(40-31)19-35(27)42-33/h10,18-21,25,29,41-42H,2,9,11-17H2,1,3-8H3/b30-19-,31-26-,32-20-,33-21-,34-20-,35-19-,36-21-,38-26-/t25-,29-/m0/s1.
What are the key properties of N-(5-chloropentyl)-3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methylpropanamide?
N-(5-chloropentyl)-3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methylpropanamide has a molecular weight of 626.29 g/mol, XLogP of 9.54, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloropentyl)-3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methylpropanamide is sourced from PubChem (CID 170399294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).