(4S)-4-amino-5-[13,17-bis(2-carboxyethyl)-2,7-bis(ethenyl)-3,8,12,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]-5-oxopentanoic acid

C39H43N5O7 — CID 54506271

IUPAC(4S)-4-amino-5-[13,17-bis(2-carboxyethyl)-2,7-bis(ethenyl)-3,8,12,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]-5-oxopentanoic acid
SMILESC=Cc1c2[nH]c(c1C)C(C(=O)[C@@H](N)CCC(=O)O)=c1[nH]c(c(C)c1C=C)=Cc1[nH]c(c(CCC(=O)O)c1C)C=c1[nH]c(c(C)c1CCC(=O)O)=C2
InChIInChI=1S/C39H43N5O7/c1-7-22-21(6)37-36(39(51)26(40)11-14-35(49)50)38-23(8-2)18(3)29(43-38)15-27-19(4)24(9-12-33(45)46)31(41-27)17-32-25(10-13-34(47)48)20(5)28(42-32)16-30(22)44-37/h7-8,15-17,26,41-44H,1-2,9-14,40H2,3-6H3,(H,45,46)(H,47,48)(H,49,50)/t26-/m0/s1
InChIKeyTZZMFUFQZGSJAQ-SANMLTNESA-N
MW693.80 g/mol
LogP2.31
Rot. Bonds13

About (4S)-4-amino-5-[13,17-bis(2-carboxyethyl)-2,7-bis(ethenyl)-3,8,12,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]-5-oxopentanoic acid

(4S)-4-amino-5-[13,17-bis(2-carboxyethyl)-2,7-bis(ethenyl)-3,8,12,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]-5-oxopentanoic acid (PubChem CID 54506271) has the molecular formula C39H43N5O7 and a molecular weight of 693.80 g/mol. Its IUPAC name is (4S)-4-amino-5-[13,17-bis(2-carboxyethyl)-2,7-bis(ethenyl)-3,8,12,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[13,17-bis(2-carboxyethyl)-2,7-bis(ethenyl)-3,8,12,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]-5-oxopentanoic acid
PubChem CID54506271
Molecular FormulaC39H43N5O7
Molecular Weight693.80 g/mol
Exact Mass693.32
IUPAC Name(4S)-4-amino-5-[13,17-bis(2-carboxyethyl)-2,7-bis(ethenyl)-3,8,12,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]-5-oxopentanoic acid
SMILESC=Cc1c2[nH]c(c1C)C(C(=O)[C@@H](N)CCC(=O)O)=c1[nH]c(c(C)c1C=C)=Cc1[nH]c(c(CCC(=O)O)c1C)C=c1[nH]c(c(C)c1CCC(=O)O)=C2
InChIInChI=1S/C39H43N5O7/c1-7-22-21(6)37-36(39(51)26(40)11-14-35(49)50)38-23(8-2)18(3)29(43-38)15-27-19(4)24(9-12-33(45)46)31(41-27)17-32-25(10-13-34(47)48)20(5)28(42-32)16-30(22)44-37/h7-8,15-17,26,41-44H,1-2,9-14,40H2,3-6H3,(H,45,46)(H,47,48)(H,49,50)/t26-/m0/s1
InChIKeyTZZMFUFQZGSJAQ-SANMLTNESA-N
XLogP2.31
TPSA218.15 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.80
LogP ≤ 52.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 105

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Related Compounds

3-[10-[(2S)-2-amino-3-hydroxypropanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54158134
3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54433207
3-[10-[(2S)-2-amino-3-hydroxypropanoyl]-18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54413902
ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 6852453
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,22-pentamethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid
CID 54361438
4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one
CID 91552377
3-[(1Z,4Z,10Z,14Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 6914019
methyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 123182289
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10,15-di(pentadecan-2-yl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 91014558
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid
CID 54171118
3-[14-(2-carboxyethyl)-5,20-bis(ethenyl)-4,9,15,19-tetramethyl-2-oxa-22,23,24-triaza-21-azoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11,13,15,17,19-decaen-10-yl]propanoic acid
CID 102404366
3-[(7Z,11Z,17Z)-14-(2-carboxyethyl)-4,19-bis(ethenyl)-5,9,15,20-tetramethyl-2-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3,5,7,9,11,13,15,17,19-nonaen-10-yl]propanoic acid
CID 50909906

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[13,17-bis(2-carboxyethyl)-2,7-bis(ethenyl)-3,8,12,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[13,17-bis(2-carboxyethyl)-2,7-bis(ethenyl)-3,8,12,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]-5-oxopentanoic acid (CID 54506271) is (4S)-4-amino-5-[13,17-bis(2-carboxyethyl)-2,7-bis(ethenyl)-3,8,12,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[13,17-bis(2-carboxyethyl)-2,7-bis(ethenyl)-3,8,12,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[13,17-bis(2-carboxyethyl)-2,7-bis(ethenyl)-3,8,12,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]-5-oxopentanoic acid is C=Cc1c2[nH]c(c1C)C(C(=O)[C@@H](N)CCC(=O)O)=c1[nH]c(c(C)c1C=C)=Cc1[nH]c(c(CCC(=O)O)c1C)C=c1[nH]c(c(C)c1CCC(=O)O)=C2.
What is the InChIKey of (4S)-4-amino-5-[13,17-bis(2-carboxyethyl)-2,7-bis(ethenyl)-3,8,12,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]-5-oxopentanoic acid?
The InChIKey is TZZMFUFQZGSJAQ-SANMLTNESA-N. The full InChI is InChI=1S/C39H43N5O7/c1-7-22-21(6)37-36(39(51)26(40)11-14-35(49)50)38-23(8-2)18(3)29(43-38)15-27-19(4)24(9-12-33(45)46)31(41-27)17-32-25(10-13-34(47)48)20(5)28(42-32)16-30(22)44-37/h7-8,15-17,26,41-44H,1-2,9-14,40H2,3-6H3,(H,45,46)(H,47,48)(H,49,50)/t26-/m0/s1.
What are the key properties of (4S)-4-amino-5-[13,17-bis(2-carboxyethyl)-2,7-bis(ethenyl)-3,8,12,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]-5-oxopentanoic acid?
(4S)-4-amino-5-[13,17-bis(2-carboxyethyl)-2,7-bis(ethenyl)-3,8,12,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]-5-oxopentanoic acid has a molecular weight of 693.80 g/mol, XLogP of 2.31, 13 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[13,17-bis(2-carboxyethyl)-2,7-bis(ethenyl)-3,8,12,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]-5-oxopentanoic acid is sourced from PubChem (CID 54506271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).