3-[[(17S,18S)-7-ethyl-12-[(E)-hex-1-enyl]-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propanoic acid

C43H53N5O7 — CID 162782663

IUPAC3-[[(17S,18S)-7-ethyl-12-[(E)-hex-1-enyl]-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propanoic acid
SMILESCCCC/C=C/c1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCC(=O)O)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C43H53N5O7/c1-9-11-12-13-14-28-24(4)31-20-33-25(5)29(15-16-38(51)54-7)41(47-33)30(19-39(52)55-8)42-40(43(53)44-18-17-37(49)50)26(6)34(48-42)22-35-27(10-2)23(3)32(45-35)21-36(28)46-31/h13-14,20-22,25,29,45-46H,9-12,15-19H2,1-8H3,(H,44,53)(H,49,50)/b14-13+,31-20-,32-21-,33-20-,34-22-,35-22-,36-21-,41-30-,42-30-/t25-,29-/m0/s1
InChIKeyGPVARQFYSIXPMS-JBOPILLOSA-N
MW751.92 g/mol
LogP7.78
Rot. Bonds14

About 3-[[(17S,18S)-7-ethyl-12-[(E)-hex-1-enyl]-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propanoic acid

3-[[(17S,18S)-7-ethyl-12-[(E)-hex-1-enyl]-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propanoic acid (PubChem CID 162782663) has the molecular formula C43H53N5O7 and a molecular weight of 751.92 g/mol. Its IUPAC name is 3-[[(17S,18S)-7-ethyl-12-[(E)-hex-1-enyl]-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(17S,18S)-7-ethyl-12-[(E)-hex-1-enyl]-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propanoic acid
PubChem CID162782663
Molecular FormulaC43H53N5O7
Molecular Weight751.92 g/mol
Exact Mass751.39
IUPAC Name3-[[(17S,18S)-7-ethyl-12-[(E)-hex-1-enyl]-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propanoic acid
SMILESCCCC/C=C/c1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCC(=O)O)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C43H53N5O7/c1-9-11-12-13-14-28-24(4)31-20-33-25(5)29(15-16-38(51)54-7)41(47-33)30(19-39(52)55-8)42-40(43(53)44-18-17-37(49)50)26(6)34(48-42)22-35-27(10-2)23(3)32(45-35)21-36(28)46-31/h13-14,20-22,25,29,45-46H,9-12,15-19H2,1-8H3,(H,44,53)(H,49,50)/b14-13+,31-20-,32-21-,33-20-,34-22-,35-22-,36-21-,41-30-,42-30-/t25-,29-/m0/s1
InChIKeyGPVARQFYSIXPMS-JBOPILLOSA-N
XLogP7.78
TPSA176.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.92
LogP ≤ 57.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[(17S,18S)-7-ethyl-12-[(E)-hex-1-enyl]-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-[8,13-diethyl-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
CID 152763753
3-[13-ethyl-8-(hydroxymethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
CID 152763762
methyl 7,12-diethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 14843735
methyl 3-[18-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 146640524
methyl (17S,18S)-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[(E)-2-pyridin-4-ylethenyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 118727841
3-[13-ethyl-18-[2-(2-hydroxyethoxy)ethylcarbamoyl]-8-(hydroxymethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
CID 152765001
methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-(furan-2-ylmethylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 122225095
3-[13-ethyl-8-(1-heptoxyethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
CID 152763755
3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
CID 152764645
(17S,18S)-12-ethenyl-7-ethyl-20-(heptylcarbamoyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 10747223
(2S)-2-[3-[[2-[(2S,3S)-7-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]propanoylamino]butanedioic acid
CID 132557852
ditert-butyl (2S)-2-[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]butanedioate
CID 56647461

Frequently Asked Questions

What is the IUPAC name of 3-[[(17S,18S)-7-ethyl-12-[(E)-hex-1-enyl]-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(17S,18S)-7-ethyl-12-[(E)-hex-1-enyl]-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propanoic acid (CID 162782663) is 3-[[(17S,18S)-7-ethyl-12-[(E)-hex-1-enyl]-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(17S,18S)-7-ethyl-12-[(E)-hex-1-enyl]-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(17S,18S)-7-ethyl-12-[(E)-hex-1-enyl]-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propanoic acid is CCCC/C=C/c1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCC(=O)O)[C@@H](CCC(=O)OC)[C@@H]3C.
What is the InChIKey of 3-[[(17S,18S)-7-ethyl-12-[(E)-hex-1-enyl]-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propanoic acid?
The InChIKey is GPVARQFYSIXPMS-JBOPILLOSA-N. The full InChI is InChI=1S/C43H53N5O7/c1-9-11-12-13-14-28-24(4)31-20-33-25(5)29(15-16-38(51)54-7)41(47-33)30(19-39(52)55-8)42-40(43(53)44-18-17-37(49)50)26(6)34(48-42)22-35-27(10-2)23(3)32(45-35)21-36(28)46-31/h13-14,20-22,25,29,45-46H,9-12,15-19H2,1-8H3,(H,44,53)(H,49,50)/b14-13+,31-20-,32-21-,33-20-,34-22-,35-22-,36-21-,41-30-,42-30-/t25-,29-/m0/s1.
What are the key properties of 3-[[(17S,18S)-7-ethyl-12-[(E)-hex-1-enyl]-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propanoic acid?
3-[[(17S,18S)-7-ethyl-12-[(E)-hex-1-enyl]-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propanoic acid has a molecular weight of 751.92 g/mol, XLogP of 7.78, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(17S,18S)-7-ethyl-12-[(E)-hex-1-enyl]-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 162782663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).