(2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-5-yl]acetyl]amino]butanedioic acid

C38H43N5O9 — CID 91070006

IUPAC(2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-5-yl]acetyl]amino]butanedioic acid
SMILESC=Cc1c2[nH]c(c1C)C=C1NC(=C(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c3[nH]c(c(C)c3C(=O)O)C=c3[nH]c(c(C)c3CC)=C2)[C@@H](CCC(=O)O)[C@@H]1C
InChIInChI=1S/C38H43N5O9/c1-7-20-16(3)24-12-26-18(5)22(9-10-32(45)46)35(42-26)23(11-31(44)41-30(37(49)50)15-33(47)48)36-34(38(51)52)19(6)27(43-36)14-29-21(8-2)17(4)25(40-29)13-28(20)39-24/h7,12-14,18,22,30,39-40,42-43H,1,8-11,15H2,2-6H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/t18-,22-,30-/m0/s1
InChIKeyFYDQPOMCQYVQAK-BRXYURPTSA-N
MW713.79 g/mol
LogP3.38
Rot. Bonds12

About (2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-5-yl]acetyl]amino]butanedioic acid

(2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-5-yl]acetyl]amino]butanedioic acid (PubChem CID 91070006) has the molecular formula C38H43N5O9 and a molecular weight of 713.79 g/mol. Its IUPAC name is (2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-5-yl]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-5-yl]acetyl]amino]butanedioic acid
PubChem CID91070006
Molecular FormulaC38H43N5O9
Molecular Weight713.79 g/mol
Exact Mass713.31
IUPAC Name(2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-5-yl]acetyl]amino]butanedioic acid
SMILESC=Cc1c2[nH]c(c1C)C=C1NC(=C(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c3[nH]c(c(C)c3C(=O)O)C=c3[nH]c(c(C)c3CC)=C2)[C@@H](CCC(=O)O)[C@@H]1C
InChIInChI=1S/C38H43N5O9/c1-7-20-16(3)24-12-26-18(5)22(9-10-32(45)46)35(42-26)23(11-31(44)41-30(37(49)50)15-33(47)48)36-34(38(51)52)19(6)27(43-36)14-29-21(8-2)17(4)25(40-29)13-28(20)39-24/h7,12-14,18,22,30,39-40,42-43H,1,8-11,15H2,2-6H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/t18-,22-,30-/m0/s1
InChIKeyFYDQPOMCQYVQAK-BRXYURPTSA-N
XLogP3.38
TPSA237.70 Ų
H-Bond Donors9
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.79
LogP ≤ 53.38
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-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)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-5-yl]acetyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-5-yl]acetyl]amino]butanedioic acid (CID 91070006) is (2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-5-yl]acetyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-5-yl]acetyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-5-yl]acetyl]amino]butanedioic acid is C=Cc1c2[nH]c(c1C)C=C1NC(=C(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c3[nH]c(c(C)c3C(=O)O)C=c3[nH]c(c(C)c3CC)=C2)[C@@H](CCC(=O)O)[C@@H]1C.
What is the InChIKey of (2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-5-yl]acetyl]amino]butanedioic acid?
The InChIKey is FYDQPOMCQYVQAK-BRXYURPTSA-N. The full InChI is InChI=1S/C38H43N5O9/c1-7-20-16(3)24-12-26-18(5)22(9-10-32(45)46)35(42-26)23(11-31(44)41-30(37(49)50)15-33(47)48)36-34(38(51)52)19(6)27(43-36)14-29-21(8-2)17(4)25(40-29)13-28(20)39-24/h7,12-14,18,22,30,39-40,42-43H,1,8-11,15H2,2-6H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/t18-,22-,30-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-5-yl]acetyl]amino]butanedioic acid?
(2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-5-yl]acetyl]amino]butanedioic acid has a molecular weight of 713.79 g/mol, XLogP of 3.38, 12 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-5-yl]acetyl]amino]butanedioic acid is sourced from PubChem (CID 91070006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).