(2S)-2-[3-[[(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]propanoylamino]butanedioic acid

C43H50N6O10 — CID 56647344

IUPAC(2S)-2-[3-[[(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]propanoylamino]butanedioic acid
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C43H50N6O10/c1-9-24-20(3)28-16-30-22(5)26(11-12-37(53)58-7)40(48-30)27(15-38(54)59-8)41-39(42(55)44-14-13-35(50)47-34(43(56)57)19-36(51)52)23(6)31(49-41)18-33-25(10-2)21(4)29(46-33)17-32(24)45-28/h9,16-18,22,26,34,45-46H,1,10-15,19H2,2-8H3,(H,44,55)(H,47,50)(H,51,52)(H,56,57)/b28-16-,29-17-,30-16-,31-18-,32-17-,33-18-,40-27-,41-27-/t22-,26-,34-/m0/s1
InChIKeyYUKNCEZQFAQYPG-FCEHSXLQSA-N
MW810.90 g/mol
LogP5.17
Rot. Bonds15

About (2S)-2-[3-[[(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]propanoylamino]butanedioic acid

(2S)-2-[3-[[(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]propanoylamino]butanedioic acid (PubChem CID 56647344) has the molecular formula C43H50N6O10 and a molecular weight of 810.90 g/mol. Its IUPAC name is (2S)-2-[3-[[(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]propanoylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[3-[[(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]propanoylamino]butanedioic acid
PubChem CID56647344
Molecular FormulaC43H50N6O10
Molecular Weight810.90 g/mol
Exact Mass810.36
IUPAC Name(2S)-2-[3-[[(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]propanoylamino]butanedioic acid
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C43H50N6O10/c1-9-24-20(3)28-16-30-22(5)26(11-12-37(53)58-7)40(48-30)27(15-38(54)59-8)41-39(42(55)44-14-13-35(50)47-34(43(56)57)19-36(51)52)23(6)31(49-41)18-33-25(10-2)21(4)29(46-33)17-32(24)45-28/h9,16-18,22,26,34,45-46H,1,10-15,19H2,2-8H3,(H,44,55)(H,47,50)(H,51,52)(H,56,57)/b28-16-,29-17-,30-16-,31-18-,32-17-,33-18-,40-27-,41-27-/t22-,26-,34-/m0/s1
InChIKeyYUKNCEZQFAQYPG-FCEHSXLQSA-N
XLogP5.17
TPSA242.76 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.90
LogP ≤ 55.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[3-[[(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]propanoylamino]butanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[(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]propanoylamino]butanedioic acid?
The IUPAC name of (2S)-2-[3-[[(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]propanoylamino]butanedioic acid (CID 56647344) is (2S)-2-[3-[[(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]propanoylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[3-[[(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]propanoylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[3-[[(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]propanoylamino]butanedioic acid is C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](CCC(=O)OC)[C@@H]3C.
What is the InChIKey of (2S)-2-[3-[[(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]propanoylamino]butanedioic acid?
The InChIKey is YUKNCEZQFAQYPG-FCEHSXLQSA-N. The full InChI is InChI=1S/C43H50N6O10/c1-9-24-20(3)28-16-30-22(5)26(11-12-37(53)58-7)40(48-30)27(15-38(54)59-8)41-39(42(55)44-14-13-35(50)47-34(43(56)57)19-36(51)52)23(6)31(49-41)18-33-25(10-2)21(4)29(46-33)17-32(24)45-28/h9,16-18,22,26,34,45-46H,1,10-15,19H2,2-8H3,(H,44,55)(H,47,50)(H,51,52)(H,56,57)/b28-16-,29-17-,30-16-,31-18-,32-17-,33-18-,40-27-,41-27-/t22-,26-,34-/m0/s1.
What are the key properties of (2S)-2-[3-[[(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]propanoylamino]butanedioic acid?
(2S)-2-[3-[[(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]propanoylamino]butanedioic acid has a molecular weight of 810.90 g/mol, XLogP of 5.17, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[(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]propanoylamino]butanedioic acid is sourced from PubChem (CID 56647344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).