(2S)-2-[3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoylamino]butanedioic acid

C39H43N5O9 — CID 127051609

IUPAC(2S)-2-[3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoylamino]butanedioic acid
SMILESC=Cc1c(C)c2cc3nc(c(C(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H]3C
InChIInChI=1S/C39H43N5O9/c1-9-21-17(3)24-13-26-19(5)23(11-12-31(45)42-30(37(48)49)16-32(46)47)35(43-26)34(39(51)53-8)36-33(38(50)52-7)20(6)27(44-36)15-29-22(10-2)18(4)25(41-29)14-28(21)40-24/h9,13-15,19,23,30,40-41H,1,10-12,16H2,2-8H3,(H,42,45)(H,46,47)(H,48,49)/b24-13-,25-14-,26-13-,27-15-,28-14-,29-15-,35-34+,36-34+/t19-,23-,30-/m0/s1
InChIKeyAECOASURCVRHET-ZKJKGZGXSA-N
MW725.80 g/mol
LogP5.74
Rot. Bonds11

About (2S)-2-[3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoylamino]butanedioic acid

(2S)-2-[3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoylamino]butanedioic acid (PubChem CID 127051609) has the molecular formula C39H43N5O9 and a molecular weight of 725.80 g/mol. Its IUPAC name is (2S)-2-[3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoylamino]butanedioic acid
PubChem CID127051609
Molecular FormulaC39H43N5O9
Molecular Weight725.80 g/mol
Exact Mass725.31
IUPAC Name(2S)-2-[3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoylamino]butanedioic acid
SMILESC=Cc1c(C)c2cc3nc(c(C(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H]3C
InChIInChI=1S/C39H43N5O9/c1-9-21-17(3)24-13-26-19(5)23(11-12-31(45)42-30(37(48)49)16-32(46)47)35(43-26)34(39(51)53-8)36-33(38(50)52-7)20(6)27(44-36)15-29-22(10-2)18(4)25(41-29)14-28(21)40-24/h9,13-15,19,23,30,40-41H,1,10-12,16H2,2-8H3,(H,42,45)(H,46,47)(H,48,49)/b24-13-,25-14-,26-13-,27-15-,28-14-,29-15-,35-34+,36-34+/t19-,23-,30-/m0/s1
InChIKeyAECOASURCVRHET-ZKJKGZGXSA-N
XLogP5.74
TPSA213.66 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.80
LogP ≤ 55.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoylamino]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoylamino]butanedioic acid?
The IUPAC name of (2S)-2-[3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoylamino]butanedioic acid (CID 127051609) is (2S)-2-[3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoylamino]butanedioic acid is C=Cc1c(C)c2cc3nc(c(C(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H]3C.
What is the InChIKey of (2S)-2-[3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoylamino]butanedioic acid?
The InChIKey is AECOASURCVRHET-ZKJKGZGXSA-N. The full InChI is InChI=1S/C39H43N5O9/c1-9-21-17(3)24-13-26-19(5)23(11-12-31(45)42-30(37(48)49)16-32(46)47)35(43-26)34(39(51)53-8)36-33(38(50)52-7)20(6)27(44-36)15-29-22(10-2)18(4)25(41-29)14-28(21)40-24/h9,13-15,19,23,30,40-41H,1,10-12,16H2,2-8H3,(H,42,45)(H,46,47)(H,48,49)/b24-13-,25-14-,26-13-,27-15-,28-14-,29-15-,35-34+,36-34+/t19-,23-,30-/m0/s1.
What are the key properties of (2S)-2-[3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoylamino]butanedioic acid?
(2S)-2-[3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoylamino]butanedioic acid has a molecular weight of 725.80 g/mol, XLogP of 5.74, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoylamino]butanedioic acid is sourced from PubChem (CID 127051609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).