(17S,18S)-20-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid

C47H64N6O8 — CID 162651070

IUPAC(17S,18S)-20-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
SMILESCCCCCCOC(C)c1c(C)c2cc3nc(c(CC(=O)N[C@@H](CCCCN)C(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C
InChIInChI=1S/C47H64N6O8/c1-9-11-12-15-20-61-29(7)42-27(5)36-22-35-26(4)31(17-18-41(55)56)44(52-35)32(21-40(54)51-33(47(59)60-8)16-13-14-19-48)45-43(46(57)58)28(6)37(53-45)23-38-30(10-2)25(3)34(49-38)24-39(42)50-36/h22-24,26,29,31,33,49-50H,9-21,48H2,1-8H3,(H,51,54)(H,55,56)(H,57,58)/b34-24-,35-22-,36-22-,37-23-,38-23-,39-24-,44-32-,45-32-/t26-,29?,31-,33-/m0/s1
InChIKeyPVSDIIRYXZLUGG-DURDHTGXSA-N
MW841.06 g/mol
LogP8.25
Rot. Bonds20

About (17S,18S)-20-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid

(17S,18S)-20-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid (PubChem CID 162651070) has the molecular formula C47H64N6O8 and a molecular weight of 841.06 g/mol. Its IUPAC name is (17S,18S)-20-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid.

Molecular Properties

Compound Name(17S,18S)-20-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
PubChem CID162651070
Molecular FormulaC47H64N6O8
Molecular Weight841.06 g/mol
Exact Mass840.48
IUPAC Name(17S,18S)-20-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
SMILESCCCCCCOC(C)c1c(C)c2cc3nc(c(CC(=O)N[C@@H](CCCCN)C(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C
InChIInChI=1S/C47H64N6O8/c1-9-11-12-15-20-61-29(7)42-27(5)36-22-35-26(4)31(17-18-41(55)56)44(52-35)32(21-40(54)51-33(47(59)60-8)16-13-14-19-48)45-43(46(57)58)28(6)37(53-45)23-38-30(10-2)25(3)34(49-38)24-39(42)50-36/h22-24,26,29,31,33,49-50H,9-21,48H2,1-8H3,(H,51,54)(H,55,56)(H,57,58)/b34-24-,35-22-,36-22-,37-23-,38-23-,39-24-,44-32-,45-32-/t26-,29?,31-,33-/m0/s1
InChIKeyPVSDIIRYXZLUGG-DURDHTGXSA-N
XLogP8.25
TPSA222.61 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.06
LogP ≤ 58.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (17S,18S)-20-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17S,18S)-20-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid?
The IUPAC name of (17S,18S)-20-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid (CID 162651070) is (17S,18S)-20-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid.
What is the SMILES notation for (17S,18S)-20-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid?
The canonical SMILES for (17S,18S)-20-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid is CCCCCCOC(C)c1c(C)c2cc3nc(c(CC(=O)N[C@@H](CCCCN)C(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C.
What is the InChIKey of (17S,18S)-20-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid?
The InChIKey is PVSDIIRYXZLUGG-DURDHTGXSA-N. The full InChI is InChI=1S/C47H64N6O8/c1-9-11-12-15-20-61-29(7)42-27(5)36-22-35-26(4)31(17-18-41(55)56)44(52-35)32(21-40(54)51-33(47(59)60-8)16-13-14-19-48)45-43(46(57)58)28(6)37(53-45)23-38-30(10-2)25(3)34(49-38)24-39(42)50-36/h22-24,26,29,31,33,49-50H,9-21,48H2,1-8H3,(H,51,54)(H,55,56)(H,57,58)/b34-24-,35-22-,36-22-,37-23-,38-23-,39-24-,44-32-,45-32-/t26-,29?,31-,33-/m0/s1.
What are the key properties of (17S,18S)-20-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid?
(17S,18S)-20-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid has a molecular weight of 841.06 g/mol, XLogP of 8.25, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (17S,18S)-20-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid is sourced from PubChem (CID 162651070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).