(2S,3S)-7-[(5-amino-1-carboxypentyl)carbamoyl]-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,23-tetrahydroporphyrin-5-carboxylic acid

C39H46N6O7 — CID 173486881

IUPAC(2S,3S)-7-[(5-amino-1-carboxypentyl)carbamoyl]-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,23-tetrahydroporphyrin-5-carboxylic acid
SMILESC=CC1=C(C)c2cc3nc(c(C(=O)O)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)NC(CCCCN)C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C
InChIInChI=1S/C39H46N6O7/c1-7-22-18(3)26-15-28-20(5)24(12-13-32(46)47)35(43-28)34(39(51)52)36-33(37(48)45-25(38(49)50)11-9-10-14-40)21(6)29(44-36)17-31-23(8-2)19(4)27(42-31)16-30(22)41-26/h7,15-17,20,24-25,42,44H,1,8-14,40H2,2-6H3,(H,45,48)(H,46,47)(H,49,50)(H,51,52)/b26-15-,27-16-,28-15-,29-17-,30-16-,31-17-,35-34+,36-34+/t20-,24-,25?/m0/s1
InChIKeyTUULDJYNHACWTO-QLEOGJQGSA-N
MW710.83 g/mol
LogP6.37
Rot. Bonds13

About (2S,3S)-7-[(5-amino-1-carboxypentyl)carbamoyl]-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,23-tetrahydroporphyrin-5-carboxylic acid

(2S,3S)-7-[(5-amino-1-carboxypentyl)carbamoyl]-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,23-tetrahydroporphyrin-5-carboxylic acid (PubChem CID 173486881) has the molecular formula C39H46N6O7 and a molecular weight of 710.83 g/mol. Its IUPAC name is (2S,3S)-7-[(5-amino-1-carboxypentyl)carbamoyl]-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,23-tetrahydroporphyrin-5-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-7-[(5-amino-1-carboxypentyl)carbamoyl]-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,23-tetrahydroporphyrin-5-carboxylic acid
PubChem CID173486881
Molecular FormulaC39H46N6O7
Molecular Weight710.83 g/mol
Exact Mass710.34
IUPAC Name(2S,3S)-7-[(5-amino-1-carboxypentyl)carbamoyl]-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,23-tetrahydroporphyrin-5-carboxylic acid
SMILESC=CC1=C(C)c2cc3nc(c(C(=O)O)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)NC(CCCCN)C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C
InChIInChI=1S/C39H46N6O7/c1-7-22-18(3)26-15-28-20(5)24(12-13-32(46)47)35(43-28)34(39(51)52)36-33(37(48)45-25(38(49)50)11-9-10-14-40)21(6)29(44-36)17-31-23(8-2)19(4)27(42-31)16-30(22)41-26/h7,15-17,20,24-25,42,44H,1,8-14,40H2,2-6H3,(H,45,48)(H,46,47)(H,49,50)(H,51,52)/b26-15-,27-16-,28-15-,29-17-,30-16-,31-17-,35-34+,36-34+/t20-,24-,25?/m0/s1
InChIKeyTUULDJYNHACWTO-QLEOGJQGSA-N
XLogP6.37
TPSA224.38 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.83
LogP ≤ 56.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S)-7-[(5-amino-1-carboxypentyl)carbamoyl]-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,23-tetrahydroporphyrin-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-7-[(5-amino-1-carboxypentyl)carbamoyl]-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,23-tetrahydroporphyrin-5-carboxylic acid?
The IUPAC name of (2S,3S)-7-[(5-amino-1-carboxypentyl)carbamoyl]-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,23-tetrahydroporphyrin-5-carboxylic acid (CID 173486881) is (2S,3S)-7-[(5-amino-1-carboxypentyl)carbamoyl]-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,23-tetrahydroporphyrin-5-carboxylic acid.
What is the SMILES notation for (2S,3S)-7-[(5-amino-1-carboxypentyl)carbamoyl]-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,23-tetrahydroporphyrin-5-carboxylic acid?
The canonical SMILES for (2S,3S)-7-[(5-amino-1-carboxypentyl)carbamoyl]-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,23-tetrahydroporphyrin-5-carboxylic acid is C=CC1=C(C)c2cc3nc(c(C(=O)O)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)NC(CCCCN)C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C.
What is the InChIKey of (2S,3S)-7-[(5-amino-1-carboxypentyl)carbamoyl]-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,23-tetrahydroporphyrin-5-carboxylic acid?
The InChIKey is TUULDJYNHACWTO-QLEOGJQGSA-N. The full InChI is InChI=1S/C39H46N6O7/c1-7-22-18(3)26-15-28-20(5)24(12-13-32(46)47)35(43-28)34(39(51)52)36-33(37(48)45-25(38(49)50)11-9-10-14-40)21(6)29(44-36)17-31-23(8-2)19(4)27(42-31)16-30(22)41-26/h7,15-17,20,24-25,42,44H,1,8-14,40H2,2-6H3,(H,45,48)(H,46,47)(H,49,50)(H,51,52)/b26-15-,27-16-,28-15-,29-17-,30-16-,31-17-,35-34+,36-34+/t20-,24-,25?/m0/s1.
What are the key properties of (2S,3S)-7-[(5-amino-1-carboxypentyl)carbamoyl]-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,23-tetrahydroporphyrin-5-carboxylic acid?
(2S,3S)-7-[(5-amino-1-carboxypentyl)carbamoyl]-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,23-tetrahydroporphyrin-5-carboxylic acid has a molecular weight of 710.83 g/mol, XLogP of 6.37, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-7-[(5-amino-1-carboxypentyl)carbamoyl]-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,23-tetrahydroporphyrin-5-carboxylic acid is sourced from PubChem (CID 173486881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).