2-[(3S,6S,12S,15S,21S,24R,27S)-15-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-12-(carboxymethyl)-27-(dodecanoylamino)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid

C51H77N11O18 — CID 155561180

IUPAC2-[(3S,6S,12S,15S,21S,24R,27S)-15-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-12-(carboxymethyl)-27-(dodecanoylamino)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)OC1C
InChIInChI=1S/C51H77N11O18/c1-5-6-7-8-9-10-11-12-13-14-38(66)61-44-28(4)80-51(79)43(27(2)3)62-49(77)32(21-29-15-17-30(63)18-16-29)56-39(67)25-54-46(74)35(24-42(71)72)60-48(76)33(22-37(53)65)57-40(68)26-55-45(73)34(23-41(69)70)59-47(75)31(58-50(44)78)19-20-36(52)64/h15-18,27-28,31-35,43-44,63H,5-14,19-26H2,1-4H3,(H2,52,64)(H2,53,65)(H,54,74)(H,55,73)(H,56,67)(H,57,68)(H,58,78)(H,59,75)(H,60,76)(H,61,66)(H,62,77)(H,69,70)(H,71,72)/t28?,31-,32+,33+,34+,35+,43+,44+/m1/s1
InChIKeyGDUYMXZJGWEJSZ-JHTQODSZSA-N
MW1132.24 g/mol
LogP-2.83
Rot. Bonds23

About 2-[(3S,6S,12S,15S,21S,24R,27S)-15-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-12-(carboxymethyl)-27-(dodecanoylamino)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid

2-[(3S,6S,12S,15S,21S,24R,27S)-15-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-12-(carboxymethyl)-27-(dodecanoylamino)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid (PubChem CID 155561180) has the molecular formula C51H77N11O18 and a molecular weight of 1132.24 g/mol. Its IUPAC name is 2-[(3S,6S,12S,15S,21S,24R,27S)-15-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-12-(carboxymethyl)-27-(dodecanoylamino)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6S,12S,15S,21S,24R,27S)-15-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-12-(carboxymethyl)-27-(dodecanoylamino)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid
PubChem CID155561180
Molecular FormulaC51H77N11O18
Molecular Weight1132.24 g/mol
Exact Mass1131.54
IUPAC Name2-[(3S,6S,12S,15S,21S,24R,27S)-15-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-12-(carboxymethyl)-27-(dodecanoylamino)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)OC1C
InChIInChI=1S/C51H77N11O18/c1-5-6-7-8-9-10-11-12-13-14-38(66)61-44-28(4)80-51(79)43(27(2)3)62-49(77)32(21-29-15-17-30(63)18-16-29)56-39(67)25-54-46(74)35(24-42(71)72)60-48(76)33(22-37(53)65)57-40(68)26-55-45(73)34(23-41(69)70)59-47(75)31(58-50(44)78)19-20-36(52)64/h15-18,27-28,31-35,43-44,63H,5-14,19-26H2,1-4H3,(H2,52,64)(H2,53,65)(H,54,74)(H,55,73)(H,56,67)(H,57,68)(H,58,78)(H,59,75)(H,60,76)(H,61,66)(H,62,77)(H,69,70)(H,71,72)/t28?,31-,32+,33+,34+,35+,43+,44+/m1/s1
InChIKeyGDUYMXZJGWEJSZ-JHTQODSZSA-N
XLogP-2.83
TPSA469.21 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.24
LogP ≤ 5-2.83
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[(3S,6S,12S,15S,21S,24R,27S)-15-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-12-(carboxymethyl)-27-(dodecanoylamino)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid with MolForge

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Related Compounds

N-[2-[[(2S,5S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]hexanamide
CID 177401738
N-[(3S,6R,9S,12R,15S,16R)-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-3,6-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]dodecanamide
CID 162814623
N-[1-[[12-(3-amino-3-oxopropyl)-15-ethylidene-6,21-bis(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-25-methyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide
CID 78094872
2-[(2S,5S,11S,14S,17S,20S,23S,26S)-17-(2-amino-2-oxoethyl)-23-benzyl-20-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-26-methyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetic acid
CID 102159748
N-[6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-12-[(4-hydroxyphenyl)methyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
CID 85125288
N-[(3R,6R,9R,12R,15S,18R)-6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-12-[(4-hydroxyphenyl)methyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
CID 10373669
2-[(6S,12S,18R,21R,27S,34R)-6,30-bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-3-benzyl-9-[(2S)-butan-2-yl]-18-(carboxymethyl)-33-[[(2R)-3-hydroxy-2-(3-hydroxyundecanoylamino)propanoyl]amino]-12-(1H-indol-3-ylmethyl)-34-methyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]acetic acid
CID 177437765
(4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(octanoylamino)-5-oxopentanoic acid
CID 42638301
2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 11250382
(2R,8R,17S)-8,14,20-tris(2-amino-2-oxoethyl)-N-dodecyl-2,17-bis(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carboxamide
CID 177432897
(2S,5S,8R,14S,17S,20S,23R)-8,14,20-tris(2-amino-2-oxoethyl)-N-dodecyl-2,17-bis(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carboxamide
CID 71712469
2-[17-benzyl-8-(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid
CID 162972929

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,12S,15S,21S,24R,27S)-15-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-12-(carboxymethyl)-27-(dodecanoylamino)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid?
The IUPAC name of 2-[(3S,6S,12S,15S,21S,24R,27S)-15-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-12-(carboxymethyl)-27-(dodecanoylamino)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid (CID 155561180) is 2-[(3S,6S,12S,15S,21S,24R,27S)-15-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-12-(carboxymethyl)-27-(dodecanoylamino)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6S,12S,15S,21S,24R,27S)-15-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-12-(carboxymethyl)-27-(dodecanoylamino)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid?
The canonical SMILES for 2-[(3S,6S,12S,15S,21S,24R,27S)-15-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-12-(carboxymethyl)-27-(dodecanoylamino)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid is CCCCCCCCCCCC(=O)N[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)OC1C.
What is the InChIKey of 2-[(3S,6S,12S,15S,21S,24R,27S)-15-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-12-(carboxymethyl)-27-(dodecanoylamino)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid?
The InChIKey is GDUYMXZJGWEJSZ-JHTQODSZSA-N. The full InChI is InChI=1S/C51H77N11O18/c1-5-6-7-8-9-10-11-12-13-14-38(66)61-44-28(4)80-51(79)43(27(2)3)62-49(77)32(21-29-15-17-30(63)18-16-29)56-39(67)25-54-46(74)35(24-42(71)72)60-48(76)33(22-37(53)65)57-40(68)26-55-45(73)34(23-41(69)70)59-47(75)31(58-50(44)78)19-20-36(52)64/h15-18,27-28,31-35,43-44,63H,5-14,19-26H2,1-4H3,(H2,52,64)(H2,53,65)(H,54,74)(H,55,73)(H,56,67)(H,57,68)(H,58,78)(H,59,75)(H,60,76)(H,61,66)(H,62,77)(H,69,70)(H,71,72)/t28?,31-,32+,33+,34+,35+,43+,44+/m1/s1.
What are the key properties of 2-[(3S,6S,12S,15S,21S,24R,27S)-15-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-12-(carboxymethyl)-27-(dodecanoylamino)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid?
2-[(3S,6S,12S,15S,21S,24R,27S)-15-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-12-(carboxymethyl)-27-(dodecanoylamino)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid has a molecular weight of 1132.24 g/mol, XLogP of -2.83, 23 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,12S,15S,21S,24R,27S)-15-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-12-(carboxymethyl)-27-(dodecanoylamino)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid is sourced from PubChem (CID 155561180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).