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

C36H44ClN5O — CID 174010055

IUPACN-(3-chloropropyl)-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)CCCCl)[C@@H]3C
InChIInChI=1S/C36H44ClN5O/c1-9-25-22(5)31-19-34-26(10-2)21(4)30(39-34)18-32-23(6)27(12-13-35(43)42(8)15-11-14-37)36(41-32)24(7)29-16-20(3)28(38-29)17-33(25)40-31/h10,16-19,23,27,39-40H,2,9,11-15H2,1,3-8H3/b28-17-,29-24-,30-18-,31-19-,32-18-,33-17-,34-19-,36-24-/t23-,27-/m0/s1
InChIKeyYTDCMPUDRQIHFC-PDGFSDPKSA-N
MW598.24 g/mol
LogP8.76
Rot. Bonds8

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

N-(3-chloropropyl)-3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methylpropanamide (PubChem CID 174010055) has the molecular formula C36H44ClN5O and a molecular weight of 598.24 g/mol. Its IUPAC name is N-(3-chloropropyl)-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-(3-chloropropyl)-3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methylpropanamide
PubChem CID174010055
Molecular FormulaC36H44ClN5O
Molecular Weight598.24 g/mol
Exact Mass597.32
IUPAC NameN-(3-chloropropyl)-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)CCCCl)[C@@H]3C
InChIInChI=1S/C36H44ClN5O/c1-9-25-22(5)31-19-34-26(10-2)21(4)30(39-34)18-32-23(6)27(12-13-35(43)42(8)15-11-14-37)36(41-32)24(7)29-16-20(3)28(38-29)17-33(25)40-31/h10,16-19,23,27,39-40H,2,9,11-15H2,1,3-8H3/b28-17-,29-24-,30-18-,31-19-,32-18-,33-17-,34-19-,36-24-/t23-,27-/m0/s1
InChIKeyYTDCMPUDRQIHFC-PDGFSDPKSA-N
XLogP8.76
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.24
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-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-(3-chloropropyl)-3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methylpropanamide (CID 174010055) is N-(3-chloropropyl)-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-(3-chloropropyl)-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-(3-chloropropyl)-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)CCCCl)[C@@H]3C.
What is the InChIKey of N-(3-chloropropyl)-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 YTDCMPUDRQIHFC-PDGFSDPKSA-N. The full InChI is InChI=1S/C36H44ClN5O/c1-9-25-22(5)31-19-34-26(10-2)21(4)30(39-34)18-32-23(6)27(12-13-35(43)42(8)15-11-14-37)36(41-32)24(7)29-16-20(3)28(38-29)17-33(25)40-31/h10,16-19,23,27,39-40H,2,9,11-15H2,1,3-8H3/b28-17-,29-24-,30-18-,31-19-,32-18-,33-17-,34-19-,36-24-/t23-,27-/m0/s1.
What are the key properties of N-(3-chloropropyl)-3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methylpropanamide?
N-(3-chloropropyl)-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 598.24 g/mol, XLogP of 8.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-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 174010055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).