3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfinylpropyl]propanamide

C42H53N5O7S — CID 170399170

IUPAC3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfinylpropyl]propanamide
SMILESC=CC1=C(C)c2cc3nc(c(C)c4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)N(C)CCCS(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C3C
InChIInChI=1S/C42H53N5O7S/c1-9-26-23(5)32-19-35-27(10-2)22(4)31(44-35)18-33-24(6)28(38(46-33)25(7)30-16-21(3)29(43-30)17-34(26)45-32)12-13-37(49)47(8)14-11-15-55(53)42-41(52)40(51)39(50)36(20-48)54-42/h10,16-19,36,39-43,45,48,50-52H,2,9,11-15,20H2,1,3-8H3/b29-17-,30-25-,31-18-,32-19-,33-18-,34-17-,35-19-,38-25-/t36-,39-,40+,41-,42+,55?/m1/s1
InChIKeyVTCVFPNYLSBHTN-QBECCCRWSA-N
MW771.98 g/mol
LogP5.03
Rot. Bonds11

About 3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfinylpropyl]propanamide

3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfinylpropyl]propanamide (PubChem CID 170399170) has the molecular formula C42H53N5O7S and a molecular weight of 771.98 g/mol. Its IUPAC name is 3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfinylpropyl]propanamide.

Molecular Properties

Compound Name3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfinylpropyl]propanamide
PubChem CID170399170
Molecular FormulaC42H53N5O7S
Molecular Weight771.98 g/mol
Exact Mass771.37
IUPAC Name3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfinylpropyl]propanamide
SMILESC=CC1=C(C)c2cc3nc(c(C)c4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)N(C)CCCS(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C3C
InChIInChI=1S/C42H53N5O7S/c1-9-26-23(5)32-19-35-27(10-2)22(4)31(44-35)18-33-24(6)28(38(46-33)25(7)30-16-21(3)29(43-30)17-34(26)45-32)12-13-37(49)47(8)14-11-15-55(53)42-41(52)40(51)39(50)36(20-48)54-42/h10,16-19,36,39-43,45,48,50-52H,2,9,11-15,20H2,1,3-8H3/b29-17-,30-25-,31-18-,32-19-,33-18-,34-17-,35-19-,38-25-/t36-,39-,40+,41-,42+,55?/m1/s1
InChIKeyVTCVFPNYLSBHTN-QBECCCRWSA-N
XLogP5.03
TPSA184.89 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.98
LogP ≤ 55.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfinylpropyl]propanamide with MolForge

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Related Compounds

3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide
CID 170399188
3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-8-ethyl-3,13,17-trimethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 173478654
3-(8,13-diethyl-3,7,12,17,20-pentamethyl-22,23-dihydroporphyrin-2-yl)-N-[2-(2-hydroxyethoxy)ethyl]-N-methylpropanamide
CID 177118119
3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11,13,15,17,19(25),20-decaen-23-yl]-N-[3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide
CID 171648014
3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 101018011
3-[8,13-diethyl-18-[3-[ethyl-[4-[[2-[[4-[ethyl(methyl)amino]butyl-methylamino]methyl]cyclopropyl]methyl-methylamino]butyl]amino]-3-oxopropyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]-N-ethyl-N-[4-[[2-[[4-[ethyl(methyl)amino]butyl-methylamino]methyl]cyclopropyl]methyl-methylamino]butyl]propanamide
CID 21023882
methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
CID 11801640
3-[(14S,15S)-20-ethenyl-5-ethyl-4,9,12,15,19-pentamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),16,18-decaen-14-yl]-N-(5-hydroxypentyl)-N-methylpropanamide
CID 167085825
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;chromium(3+);trichloride
CID 173095258
tetragallium;tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);methylazanide;trichloride
CID 173203253
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 137327305
3,12-diethyl-2,7,13,17,18-pentamethyl-21,22-dihydroporphyrin
CID 177428667

Frequently Asked Questions

What is the IUPAC name of 3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfinylpropyl]propanamide?
The IUPAC name of 3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfinylpropyl]propanamide (CID 170399170) is 3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfinylpropyl]propanamide.
What is the SMILES notation for 3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfinylpropyl]propanamide?
The canonical SMILES for 3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfinylpropyl]propanamide is C=CC1=C(C)c2cc3nc(c(C)c4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)N(C)CCCS(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C3C.
What is the InChIKey of 3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfinylpropyl]propanamide?
The InChIKey is VTCVFPNYLSBHTN-QBECCCRWSA-N. The full InChI is InChI=1S/C42H53N5O7S/c1-9-26-23(5)32-19-35-27(10-2)22(4)31(44-35)18-33-24(6)28(38(46-33)25(7)30-16-21(3)29(43-30)17-34(26)45-32)12-13-37(49)47(8)14-11-15-55(53)42-41(52)40(51)39(50)36(20-48)54-42/h10,16-19,36,39-43,45,48,50-52H,2,9,11-15,20H2,1,3-8H3/b29-17-,30-25-,31-18-,32-19-,33-18-,34-17-,35-19-,38-25-/t36-,39-,40+,41-,42+,55?/m1/s1.
What are the key properties of 3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfinylpropyl]propanamide?
3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfinylpropyl]propanamide has a molecular weight of 771.98 g/mol, XLogP of 5.03, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfinylpropyl]propanamide is sourced from PubChem (CID 170399170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).