(4S,5S)-7-(carboxymethyl)-5-(3-carboxypropyl)-14-ethyl-19-[(E)-2-iodoethenyl]-4,10,15,20-tetramethyl-21,22,23,24,25-pentazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,6(25),7,9,11,13(24),14,16,18-decaene-9-carboxylic acid

C35H36IN5O6 — CID 166979311

IUPAC(4S,5S)-7-(carboxymethyl)-5-(3-carboxypropyl)-14-ethyl-19-[(E)-2-iodoethenyl]-4,10,15,20-tetramethyl-21,22,23,24,25-pentazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,6(25),7,9,11,13(24),14,16,18-decaene-9-carboxylic acid
SMILESCCC1=C(C)/C2=C/c3c(/C=C/I)c(C)c4n3Nn3/c(c(C)c(C(=O)O)/c3=C(\CC(=O)O)C3=N/C(=C\4)[C@@H](C)[C@@H]3CCCC(=O)O)=C\C1=N2
InChIInChI=1S/C35H36IN5O6/c1-6-20-16(2)24-14-29-21(10-11-36)18(4)27-13-25-17(3)22(8-7-9-30(42)43)33(38-25)23(12-31(44)45)34-32(35(46)47)19(5)28(15-26(20)37-24)41(34)39-40(27)29/h10-11,13-15,17,22,39H,6-9,12H2,1-5H3,(H,42,43)(H,44,45)(H,46,47)/b11-10+,24-14-,25-13-,26-15-,27-13-,28-15-,29-14-,33-23-,34-23-/t17-,22-/m0/s1
InChIKeyFMNWEANVLMXZKC-ZSKINSRHSA-N
MW749.61 g/mol
LogP5.27
Rot. Bonds9

About (4S,5S)-7-(carboxymethyl)-5-(3-carboxypropyl)-14-ethyl-19-[(E)-2-iodoethenyl]-4,10,15,20-tetramethyl-21,22,23,24,25-pentazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,6(25),7,9,11,13(24),14,16,18-decaene-9-carboxylic acid

(4S,5S)-7-(carboxymethyl)-5-(3-carboxypropyl)-14-ethyl-19-[(E)-2-iodoethenyl]-4,10,15,20-tetramethyl-21,22,23,24,25-pentazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,6(25),7,9,11,13(24),14,16,18-decaene-9-carboxylic acid (PubChem CID 166979311) has the molecular formula C35H36IN5O6 and a molecular weight of 749.61 g/mol. Its IUPAC name is (4S,5S)-7-(carboxymethyl)-5-(3-carboxypropyl)-14-ethyl-19-[(E)-2-iodoethenyl]-4,10,15,20-tetramethyl-21,22,23,24,25-pentazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,6(25),7,9,11,13(24),14,16,18-decaene-9-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-7-(carboxymethyl)-5-(3-carboxypropyl)-14-ethyl-19-[(E)-2-iodoethenyl]-4,10,15,20-tetramethyl-21,22,23,24,25-pentazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,6(25),7,9,11,13(24),14,16,18-decaene-9-carboxylic acid
PubChem CID166979311
Molecular FormulaC35H36IN5O6
Molecular Weight749.61 g/mol
Exact Mass749.17
IUPAC Name(4S,5S)-7-(carboxymethyl)-5-(3-carboxypropyl)-14-ethyl-19-[(E)-2-iodoethenyl]-4,10,15,20-tetramethyl-21,22,23,24,25-pentazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,6(25),7,9,11,13(24),14,16,18-decaene-9-carboxylic acid
SMILESCCC1=C(C)/C2=C/c3c(/C=C/I)c(C)c4n3Nn3/c(c(C)c(C(=O)O)/c3=C(\CC(=O)O)C3=N/C(=C\4)[C@@H](C)[C@@H]3CCCC(=O)O)=C\C1=N2
InChIInChI=1S/C35H36IN5O6/c1-6-20-16(2)24-14-29-21(10-11-36)18(4)27-13-25-17(3)22(8-7-9-30(42)43)33(38-25)23(12-31(44)45)34-32(35(46)47)19(5)28(15-26(20)37-24)41(34)39-40(27)29/h10-11,13-15,17,22,39H,6-9,12H2,1-5H3,(H,42,43)(H,44,45)(H,46,47)/b11-10+,24-14-,25-13-,26-15-,27-13-,28-15-,29-14-,33-23-,34-23-/t17-,22-/m0/s1
InChIKeyFMNWEANVLMXZKC-ZSKINSRHSA-N
XLogP5.27
TPSA158.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.61
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,5S)-7-(carboxymethyl)-5-(3-carboxypropyl)-14-ethyl-19-[(E)-2-iodoethenyl]-4,10,15,20-tetramethyl-21,22,23,24,25-pentazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,6(25),7,9,11,13(24),14,16,18-decaene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-7-(carboxymethyl)-5-(3-carboxypropyl)-14-ethyl-19-[(E)-2-iodoethenyl]-4,10,15,20-tetramethyl-21,22,23,24,25-pentazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,6(25),7,9,11,13(24),14,16,18-decaene-9-carboxylic acid?
The IUPAC name of (4S,5S)-7-(carboxymethyl)-5-(3-carboxypropyl)-14-ethyl-19-[(E)-2-iodoethenyl]-4,10,15,20-tetramethyl-21,22,23,24,25-pentazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,6(25),7,9,11,13(24),14,16,18-decaene-9-carboxylic acid (CID 166979311) is (4S,5S)-7-(carboxymethyl)-5-(3-carboxypropyl)-14-ethyl-19-[(E)-2-iodoethenyl]-4,10,15,20-tetramethyl-21,22,23,24,25-pentazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,6(25),7,9,11,13(24),14,16,18-decaene-9-carboxylic acid.
What is the SMILES notation for (4S,5S)-7-(carboxymethyl)-5-(3-carboxypropyl)-14-ethyl-19-[(E)-2-iodoethenyl]-4,10,15,20-tetramethyl-21,22,23,24,25-pentazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,6(25),7,9,11,13(24),14,16,18-decaene-9-carboxylic acid?
The canonical SMILES for (4S,5S)-7-(carboxymethyl)-5-(3-carboxypropyl)-14-ethyl-19-[(E)-2-iodoethenyl]-4,10,15,20-tetramethyl-21,22,23,24,25-pentazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,6(25),7,9,11,13(24),14,16,18-decaene-9-carboxylic acid is CCC1=C(C)/C2=C/c3c(/C=C/I)c(C)c4n3Nn3/c(c(C)c(C(=O)O)/c3=C(\CC(=O)O)C3=N/C(=C\4)[C@@H](C)[C@@H]3CCCC(=O)O)=C\C1=N2.
What is the InChIKey of (4S,5S)-7-(carboxymethyl)-5-(3-carboxypropyl)-14-ethyl-19-[(E)-2-iodoethenyl]-4,10,15,20-tetramethyl-21,22,23,24,25-pentazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,6(25),7,9,11,13(24),14,16,18-decaene-9-carboxylic acid?
The InChIKey is FMNWEANVLMXZKC-ZSKINSRHSA-N. The full InChI is InChI=1S/C35H36IN5O6/c1-6-20-16(2)24-14-29-21(10-11-36)18(4)27-13-25-17(3)22(8-7-9-30(42)43)33(38-25)23(12-31(44)45)34-32(35(46)47)19(5)28(15-26(20)37-24)41(34)39-40(27)29/h10-11,13-15,17,22,39H,6-9,12H2,1-5H3,(H,42,43)(H,44,45)(H,46,47)/b11-10+,24-14-,25-13-,26-15-,27-13-,28-15-,29-14-,33-23-,34-23-/t17-,22-/m0/s1.
What are the key properties of (4S,5S)-7-(carboxymethyl)-5-(3-carboxypropyl)-14-ethyl-19-[(E)-2-iodoethenyl]-4,10,15,20-tetramethyl-21,22,23,24,25-pentazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,6(25),7,9,11,13(24),14,16,18-decaene-9-carboxylic acid?
(4S,5S)-7-(carboxymethyl)-5-(3-carboxypropyl)-14-ethyl-19-[(E)-2-iodoethenyl]-4,10,15,20-tetramethyl-21,22,23,24,25-pentazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,6(25),7,9,11,13(24),14,16,18-decaene-9-carboxylic acid has a molecular weight of 749.61 g/mol, XLogP of 5.27, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-7-(carboxymethyl)-5-(3-carboxypropyl)-14-ethyl-19-[(E)-2-iodoethenyl]-4,10,15,20-tetramethyl-21,22,23,24,25-pentazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,6(25),7,9,11,13(24),14,16,18-decaene-9-carboxylic acid is sourced from PubChem (CID 166979311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).