(2R)-2-amino-3-[1-[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]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C45H53N7O9S — CID 122191921

IUPAC(2R)-2-amino-3-[1-[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]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C45H53N7O9S/c1-9-25-21(3)30-16-32-23(5)27(11-12-38(54)60-7)41(50-32)28(15-39(55)61-8)42-40(24(6)33(51-42)18-35-26(10-2)22(4)31(49-35)17-34(25)48-30)43(56)47-13-14-52-37(53)19-36(44(52)57)62-20-29(46)45(58)59/h9,16-18,23,27,29,36,48-49H,1,10-15,19-20,46H2,2-8H3,(H,47,56)(H,58,59)/b30-16-,31-17-,32-16-,33-18-,34-17-,35-18-,41-28-,42-28-/t23-,27-,29-,36?/m0/s1
InChIKeyFSDHZTBNENHKHX-UFZFJGHGSA-N
MW868.03 g/mol
LogP5.01
Rot. Bonds15

About (2R)-2-amino-3-[1-[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]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

(2R)-2-amino-3-[1-[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]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 122191921) has the molecular formula C45H53N7O9S and a molecular weight of 868.03 g/mol. Its IUPAC name is (2R)-2-amino-3-[1-[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]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[1-[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]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID122191921
Molecular FormulaC45H53N7O9S
Molecular Weight868.03 g/mol
Exact Mass867.36
IUPAC Name(2R)-2-amino-3-[1-[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]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C45H53N7O9S/c1-9-25-21(3)30-16-32-23(5)27(11-12-38(54)60-7)41(50-32)28(15-39(55)61-8)42-40(24(6)33(51-42)18-35-26(10-2)22(4)31(49-35)17-34(25)48-30)43(56)47-13-14-52-37(53)19-36(44(52)57)62-20-29(46)45(58)59/h9,16-18,23,27,29,36,48-49H,1,10-15,19-20,46H2,2-8H3,(H,47,56)(H,58,59)/b30-16-,31-17-,32-16-,33-18-,34-17-,35-18-,41-28-,42-28-/t23-,27-,29-,36?/m0/s1
InChIKeyFSDHZTBNENHKHX-UFZFJGHGSA-N
XLogP5.01
TPSA239.76 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.03
LogP ≤ 55.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-3-[1-[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]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[1-[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]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[1-[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]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 122191921) is (2R)-2-amino-3-[1-[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]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[1-[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]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[1-[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]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)[C@@H](CCC(=O)OC)[C@@H]3C.
What is the InChIKey of (2R)-2-amino-3-[1-[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]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is FSDHZTBNENHKHX-UFZFJGHGSA-N. The full InChI is InChI=1S/C45H53N7O9S/c1-9-25-21(3)30-16-32-23(5)27(11-12-38(54)60-7)41(50-32)28(15-39(55)61-8)42-40(24(6)33(51-42)18-35-26(10-2)22(4)31(49-35)17-34(25)48-30)43(56)47-13-14-52-37(53)19-36(44(52)57)62-20-29(46)45(58)59/h9,16-18,23,27,29,36,48-49H,1,10-15,19-20,46H2,2-8H3,(H,47,56)(H,58,59)/b30-16-,31-17-,32-16-,33-18-,34-17-,35-18-,41-28-,42-28-/t23-,27-,29-,36?/m0/s1.
What are the key properties of (2R)-2-amino-3-[1-[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]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
(2R)-2-amino-3-[1-[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]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 868.03 g/mol, XLogP of 5.01, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[1-[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]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 122191921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).