3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid

C34H40N4O3 — CID 91061955

IUPAC3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid
SMILESCCc1c(C)c2[nH]c1=Cc1[nH]c3c(c1C)C(=O)CC3=C1NC(=Cc3[nH]c(c(C(C)C)c3C)C=2)[C@@H](C)[C@@H]1CCC(=O)O
InChIInChI=1S/C34H40N4O3/c1-8-20-16(4)23-14-28-31(15(2)3)18(6)25(36-28)12-24-17(5)21(9-10-30(40)41)33(37-24)22-11-29(39)32-19(7)26(38-34(22)32)13-27(20)35-23/h12-15,17,21,35-38H,8-11H2,1-7H3,(H,40,41)/t17-,21-/m0/s1
InChIKeyLIGYQJMWCFCBIA-UWJYYQICSA-N
MW552.72 g/mol
LogP5.31
Rot. Bonds5

About 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid

3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid (PubChem CID 91061955) has the molecular formula C34H40N4O3 and a molecular weight of 552.72 g/mol. Its IUPAC name is 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid.

Molecular Properties

Compound Name3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid
PubChem CID91061955
Molecular FormulaC34H40N4O3
Molecular Weight552.72 g/mol
Exact Mass552.31
IUPAC Name3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid
SMILESCCc1c(C)c2[nH]c1=Cc1[nH]c3c(c1C)C(=O)CC3=C1NC(=Cc3[nH]c(c(C(C)C)c3C)C=2)[C@@H](C)[C@@H]1CCC(=O)O
InChIInChI=1S/C34H40N4O3/c1-8-20-16(4)23-14-28-31(15(2)3)18(6)25(36-28)12-24-17(5)21(9-10-30(40)41)33(37-24)22-11-29(39)32-19(7)26(38-34(22)32)13-27(20)35-23/h12-15,17,21,35-38H,8-11H2,1-7H3,(H,40,41)/t17-,21-/m0/s1
InChIKeyLIGYQJMWCFCBIA-UWJYYQICSA-N
XLogP5.31
TPSA113.77 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 55.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Analyze 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid with MolForge

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Related Compounds

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CID 90959667
(17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2,20-dicarboxylic acid
CID 91452767
(9Z,15Z)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid
CID 137332371
(3R,21S,22S)-16-ethenyl-11-ethyl-3,12,17,21,26-pentamethyl-22-(3-oxobutyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one
CID 90716678
3-[(1Z,3R,4R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid
CID 46846259
3-[8,13-diethyl-18-(hexylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
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3-[(1Z,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid
CID 134163610
methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-23-(3-oxobutyl)-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaene-3-carboxylate
CID 90948012
methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-prop-2-enoxypropyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 42627177
methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(7S,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 42627231
3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-7-oxido-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid
CID 155490969
(17S,18S)-12-ethenyl-7-ethyl-18-(2-formyloxyethyl)-3,8,13,17,20-pentamethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid
CID 123848763

Frequently Asked Questions

What is the IUPAC name of 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid?
The IUPAC name of 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid (CID 91061955) is 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid.
What is the SMILES notation for 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid?
The canonical SMILES for 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid is CCc1c(C)c2[nH]c1=Cc1[nH]c3c(c1C)C(=O)CC3=C1NC(=Cc3[nH]c(c(C(C)C)c3C)C=2)[C@@H](C)[C@@H]1CCC(=O)O.
What is the InChIKey of 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid?
The InChIKey is LIGYQJMWCFCBIA-UWJYYQICSA-N. The full InChI is InChI=1S/C34H40N4O3/c1-8-20-16(4)23-14-28-31(15(2)3)18(6)25(36-28)12-24-17(5)21(9-10-30(40)41)33(37-24)22-11-29(39)32-19(7)26(38-34(22)32)13-27(20)35-23/h12-15,17,21,35-38H,8-11H2,1-7H3,(H,40,41)/t17-,21-/m0/s1.
What are the key properties of 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid?
3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid has a molecular weight of 552.72 g/mol, XLogP of 5.31, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid is sourced from PubChem (CID 91061955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).