(2S)-2-[[2-[(2S,3S)-17-ethenyl-12-ethyl-7-methoxycarbonyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid

C40H45N5O9 — CID 56647404

IUPAC(2S)-2-[[2-[(2S,3S)-17-ethenyl-12-ethyl-7-methoxycarbonyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C40H45N5O9/c1-9-22-18(3)26-14-28-20(5)24(11-12-35(49)53-7)37(44-28)25(13-33(46)43-32(39(50)51)17-34(47)48)38-36(40(52)54-8)21(6)29(45-38)16-31-23(10-2)19(4)27(42-31)15-30(22)41-26/h9,14-16,20,24,32,41-42H,1,10-13,17H2,2-8H3,(H,43,46)(H,47,48)(H,50,51)/b26-14-,27-15-,28-14-,29-16-,30-15-,31-16-,37-25-,38-25-/t20-,24-,32-/m0/s1
InChIKeyQTIFQRYEXUYTKB-SNVLMVIGSA-N
MW739.83 g/mol
LogP5.67
Rot. Bonds12

About (2S)-2-[[2-[(2S,3S)-17-ethenyl-12-ethyl-7-methoxycarbonyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid

(2S)-2-[[2-[(2S,3S)-17-ethenyl-12-ethyl-7-methoxycarbonyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid (PubChem CID 56647404) has the molecular formula C40H45N5O9 and a molecular weight of 739.83 g/mol. Its IUPAC name is (2S)-2-[[2-[(2S,3S)-17-ethenyl-12-ethyl-7-methoxycarbonyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2S,3S)-17-ethenyl-12-ethyl-7-methoxycarbonyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid
PubChem CID56647404
Molecular FormulaC40H45N5O9
Molecular Weight739.83 g/mol
Exact Mass739.32
IUPAC Name(2S)-2-[[2-[(2S,3S)-17-ethenyl-12-ethyl-7-methoxycarbonyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C40H45N5O9/c1-9-22-18(3)26-14-28-20(5)24(11-12-35(49)53-7)37(44-28)25(13-33(46)43-32(39(50)51)17-34(47)48)38-36(40(52)54-8)21(6)29(45-38)16-31-23(10-2)19(4)27(42-31)15-30(22)41-26/h9,14-16,20,24,32,41-42H,1,10-13,17H2,2-8H3,(H,43,46)(H,47,48)(H,50,51)/b26-14-,27-15-,28-14-,29-16-,30-15-,31-16-,37-25-,38-25-/t20-,24-,32-/m0/s1
InChIKeyQTIFQRYEXUYTKB-SNVLMVIGSA-N
XLogP5.67
TPSA213.66 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.83
LogP ≤ 55.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2-[(2S,3S)-17-ethenyl-12-ethyl-7-methoxycarbonyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2S,3S)-17-ethenyl-12-ethyl-7-methoxycarbonyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[2-[(2S,3S)-17-ethenyl-12-ethyl-7-methoxycarbonyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid (CID 56647404) is (2S)-2-[[2-[(2S,3S)-17-ethenyl-12-ethyl-7-methoxycarbonyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[(2S,3S)-17-ethenyl-12-ethyl-7-methoxycarbonyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[2-[(2S,3S)-17-ethenyl-12-ethyl-7-methoxycarbonyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid is C=Cc1c(C)c2cc3nc(c(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C.
What is the InChIKey of (2S)-2-[[2-[(2S,3S)-17-ethenyl-12-ethyl-7-methoxycarbonyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid?
The InChIKey is QTIFQRYEXUYTKB-SNVLMVIGSA-N. The full InChI is InChI=1S/C40H45N5O9/c1-9-22-18(3)26-14-28-20(5)24(11-12-35(49)53-7)37(44-28)25(13-33(46)43-32(39(50)51)17-34(47)48)38-36(40(52)54-8)21(6)29(45-38)16-31-23(10-2)19(4)27(42-31)15-30(22)41-26/h9,14-16,20,24,32,41-42H,1,10-13,17H2,2-8H3,(H,43,46)(H,47,48)(H,50,51)/b26-14-,27-15-,28-14-,29-16-,30-15-,31-16-,37-25-,38-25-/t20-,24-,32-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2S,3S)-17-ethenyl-12-ethyl-7-methoxycarbonyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid?
(2S)-2-[[2-[(2S,3S)-17-ethenyl-12-ethyl-7-methoxycarbonyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid has a molecular weight of 739.83 g/mol, XLogP of 5.67, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2S,3S)-17-ethenyl-12-ethyl-7-methoxycarbonyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid is sourced from PubChem (CID 56647404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).