2-[(5S,6S,9S,12S,15S)-4-butyl-9-[(1R)-1-hydroxyethyl]-6-methyl-15-(2-methylpropyl)-5-(2-methylpropylcarbamoyl)-3,8,11,14,17,20-hexaoxo-2,4,7,10,13,16,19-heptazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-12-yl]acetic acid;2-[(2S,3S,6S,9S,12S,18S,21S,24S)-6-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-3,18-dimethyl-12-(2-methylpropyl)-2-(2-methylpropylcarbamoyl)-5,8,11,14,17,20,23-heptaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-9-yl]acetic acid

C78H121N17O22 — CID 157373464

IUPAC2-[(5S,6S,9S,12S,15S)-4-butyl-9-[(1R)-1-hydroxyethyl]-6-methyl-15-(2-methylpropyl)-5-(2-methylpropylcarbamoyl)-3,8,11,14,17,20-hexaoxo-2,4,7,10,13,16,19-heptazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-12-yl]acetic acid;2-[(2S,3S,6S,9S,12S,18S,21S,24S)-6-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-3,18-dimethyl-12-(2-methylpropyl)-2-(2-methylpropylcarbamoyl)-5,8,11,14,17,20,23-heptaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-9-yl]acetic acid
SMILESCC(C)CNC(=O)[C@@H]1[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN12.CCCCN1C(=O)Nc2cccc(c2)CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)[C@H]1C(=O)NCC(C)C
InChIInChI=1S/C41H63N9O12.C37H58N8O10/c1-20(2)15-27-37(58)47-29(17-32(54)55)38(59)49-33(24(7)51)40(61)44-22(5)34(41(62)42-18-21(3)4)50-14-8-9-30(50)39(60)48-28(16-25-10-12-26(52)13-11-25)36(57)45-23(6)35(56)43-19-31(53)46-27;1-8-9-13-45-32(36(54)39-18-21(4)5)22(6)40-35(53)31(23(7)46)44-34(52)27(17-30(49)50)43-33(51)26(14-20(2)3)42-29(48)19-38-28(47)16-24-11-10-12-25(15-24)41-37(45)55/h10-13,20-24,27-30,33-34,51-52H,8-9,14-19H2,1-7H3,(H,42,62)(H,43,56)(H,44,61)(H,45,57)(H,46,53)(H,47,58)(H,48,60)(H,49,59)(H,54,55);10-12,15,20-23,26-27,31-32,46H,8-9,13-14,16-19H2,1-7H3,(H,38,47)(H,39,54)(H,40,53)(H,41,55)(H,42,48)(H,43,51)(H,44,52)(H,49,50)/t22-,23-,24+,27-,28-,29-,30-,33-,34-;22-,23+,26-,27-,31-,32-/m00/s1
InChIKeyBKAPXOMVDPYPTL-XSEDEOGGSA-N
MW1648.92 g/mol
LogP-2.49
Rot. Bonds21

About 2-[(5S,6S,9S,12S,15S)-4-butyl-9-[(1R)-1-hydroxyethyl]-6-methyl-15-(2-methylpropyl)-5-(2-methylpropylcarbamoyl)-3,8,11,14,17,20-hexaoxo-2,4,7,10,13,16,19-heptazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-12-yl]acetic acid;2-[(2S,3S,6S,9S,12S,18S,21S,24S)-6-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-3,18-dimethyl-12-(2-methylpropyl)-2-(2-methylpropylcarbamoyl)-5,8,11,14,17,20,23-heptaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-9-yl]acetic acid

2-[(5S,6S,9S,12S,15S)-4-butyl-9-[(1R)-1-hydroxyethyl]-6-methyl-15-(2-methylpropyl)-5-(2-methylpropylcarbamoyl)-3,8,11,14,17,20-hexaoxo-2,4,7,10,13,16,19-heptazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-12-yl]acetic acid;2-[(2S,3S,6S,9S,12S,18S,21S,24S)-6-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-3,18-dimethyl-12-(2-methylpropyl)-2-(2-methylpropylcarbamoyl)-5,8,11,14,17,20,23-heptaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-9-yl]acetic acid (PubChem CID 157373464) has the molecular formula C78H121N17O22 and a molecular weight of 1648.92 g/mol. Its IUPAC name is 2-[(5S,6S,9S,12S,15S)-4-butyl-9-[(1R)-1-hydroxyethyl]-6-methyl-15-(2-methylpropyl)-5-(2-methylpropylcarbamoyl)-3,8,11,14,17,20-hexaoxo-2,4,7,10,13,16,19-heptazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-12-yl]acetic acid;2-[(2S,3S,6S,9S,12S,18S,21S,24S)-6-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-3,18-dimethyl-12-(2-methylpropyl)-2-(2-methylpropylcarbamoyl)-5,8,11,14,17,20,23-heptaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S,6S,9S,12S,15S)-4-butyl-9-[(1R)-1-hydroxyethyl]-6-methyl-15-(2-methylpropyl)-5-(2-methylpropylcarbamoyl)-3,8,11,14,17,20-hexaoxo-2,4,7,10,13,16,19-heptazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-12-yl]acetic acid;2-[(2S,3S,6S,9S,12S,18S,21S,24S)-6-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-3,18-dimethyl-12-(2-methylpropyl)-2-(2-methylpropylcarbamoyl)-5,8,11,14,17,20,23-heptaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-9-yl]acetic acid
PubChem CID157373464
Molecular FormulaC78H121N17O22
Molecular Weight1648.92 g/mol
Exact Mass1647.89
IUPAC Name2-[(5S,6S,9S,12S,15S)-4-butyl-9-[(1R)-1-hydroxyethyl]-6-methyl-15-(2-methylpropyl)-5-(2-methylpropylcarbamoyl)-3,8,11,14,17,20-hexaoxo-2,4,7,10,13,16,19-heptazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-12-yl]acetic acid;2-[(2S,3S,6S,9S,12S,18S,21S,24S)-6-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-3,18-dimethyl-12-(2-methylpropyl)-2-(2-methylpropylcarbamoyl)-5,8,11,14,17,20,23-heptaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-9-yl]acetic acid
SMILESCC(C)CNC(=O)[C@@H]1[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN12.CCCCN1C(=O)Nc2cccc(c2)CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)[C@H]1C(=O)NCC(C)C
InChIInChI=1S/C41H63N9O12.C37H58N8O10/c1-20(2)15-27-37(58)47-29(17-32(54)55)38(59)49-33(24(7)51)40(61)44-22(5)34(41(62)42-18-21(3)4)50-14-8-9-30(50)39(60)48-28(16-25-10-12-26(52)13-11-25)36(57)45-23(6)35(56)43-19-31(53)46-27;1-8-9-13-45-32(36(54)39-18-21(4)5)22(6)40-35(53)31(23(7)46)44-34(52)27(17-30(49)50)43-33(51)26(14-20(2)3)42-29(48)19-38-28(47)16-24-11-10-12-25(15-24)41-37(45)55/h10-13,20-24,27-30,33-34,51-52H,8-9,14-19H2,1-7H3,(H,42,62)(H,43,56)(H,44,61)(H,45,57)(H,46,53)(H,47,58)(H,48,60)(H,49,59)(H,54,55);10-12,15,20-23,26-27,31-32,46H,8-9,13-14,16-19H2,1-7H3,(H,38,47)(H,39,54)(H,40,53)(H,41,55)(H,42,48)(H,43,51)(H,44,52)(H,49,50)/t22-,23-,24+,27-,28-,29-,30-,33-,34-;22-,23+,26-,27-,31-,32-/m00/s1
InChIKeyBKAPXOMVDPYPTL-XSEDEOGGSA-N
XLogP-2.49
TPSA578.27 Ų
H-Bond Donors20
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001648.92
LogP ≤ 5-2.49
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1021

Analyze 2-[(5S,6S,9S,12S,15S)-4-butyl-9-[(1R)-1-hydroxyethyl]-6-methyl-15-(2-methylpropyl)-5-(2-methylpropylcarbamoyl)-3,8,11,14,17,20-hexaoxo-2,4,7,10,13,16,19-heptazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-12-yl]acetic acid;2-[(2S,3S,6S,9S,12S,18S,21S,24S)-6-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-3,18-dimethyl-12-(2-methylpropyl)-2-(2-methylpropylcarbamoyl)-5,8,11,14,17,20,23-heptaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-9-yl]acetic acid with MolForge

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Related Compounds

(3S,9S,12S,15S,18R,21S,24S)-12,15-bis[(1S)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 162999804
2-[(3S,6S,11S,12R,15S,18S,21R,24R)-11-(tert-butylcarbamoyl)-15-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-12-methyl-21-(2-methylpropyl)-2,5,14,17,20,23-hexaoxo-1,4,10,13,16,19-hexazatricyclo[22.3.0.06,10]heptacosan-18-yl]acetic acid
CID 158580778
2-[(2R,3S,6S,9S,12S,15R,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3-methyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid
CID 148959210
2-[(2S,3R,6S,9S,12S,15R,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3-methyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid
CID 148959211
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
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
3-[(3S,6S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-12-methyl-3-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]propanoic acid
CID 134826276
(2S,3S,6S,9R,12R,15S,18S)-6-benzyl-N-tert-butyl-15-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,13-dimethyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide
CID 127049372
2-[(2S,3S,6S,9S,12S,15S,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid
CID 147366523
(3S,6S,9S,12S,15S)-12-benzyl-3,15-bis[(1S)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 162911373
2-[(3S,6S,9S,12S,15S,18R)-15-benzyl-3-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid
CID 10190174
3-[(3R,9S,12S,15R,18S,21S,24S,27S,33R,36S,39S,42S,45S,48S,51S,57R,60S,63R,66S,69S,72S,75S,78R,81S,84S,87S,90S,93S,96S)-66,72,84-tris(4-aminobutyl)-87-(2-amino-2-oxoethyl)-21-benzyl-24,93-bis[(2S)-butan-2-yl]-36,42-bis[(1S)-1-hydroxyethyl]-12,60,69,90-tetrakis(hydroxymethyl)-81-[(4-hydroxyphenyl)methyl]-45-methyl-48,51-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95-hentriacontaoxo-18,39,75-tri(propan-2-yl)-3,15,33,57,63,78-hexakis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94-hentriacontazatricyclo[94.3.0.027,31]nonanonacontan-9-yl]propanoic acid
CID 44559665

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,6S,9S,12S,15S)-4-butyl-9-[(1R)-1-hydroxyethyl]-6-methyl-15-(2-methylpropyl)-5-(2-methylpropylcarbamoyl)-3,8,11,14,17,20-hexaoxo-2,4,7,10,13,16,19-heptazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-12-yl]acetic acid;2-[(2S,3S,6S,9S,12S,18S,21S,24S)-6-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-3,18-dimethyl-12-(2-methylpropyl)-2-(2-methylpropylcarbamoyl)-5,8,11,14,17,20,23-heptaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-9-yl]acetic acid?
The IUPAC name of 2-[(5S,6S,9S,12S,15S)-4-butyl-9-[(1R)-1-hydroxyethyl]-6-methyl-15-(2-methylpropyl)-5-(2-methylpropylcarbamoyl)-3,8,11,14,17,20-hexaoxo-2,4,7,10,13,16,19-heptazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-12-yl]acetic acid;2-[(2S,3S,6S,9S,12S,18S,21S,24S)-6-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-3,18-dimethyl-12-(2-methylpropyl)-2-(2-methylpropylcarbamoyl)-5,8,11,14,17,20,23-heptaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-9-yl]acetic acid (CID 157373464) is 2-[(5S,6S,9S,12S,15S)-4-butyl-9-[(1R)-1-hydroxyethyl]-6-methyl-15-(2-methylpropyl)-5-(2-methylpropylcarbamoyl)-3,8,11,14,17,20-hexaoxo-2,4,7,10,13,16,19-heptazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-12-yl]acetic acid;2-[(2S,3S,6S,9S,12S,18S,21S,24S)-6-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-3,18-dimethyl-12-(2-methylpropyl)-2-(2-methylpropylcarbamoyl)-5,8,11,14,17,20,23-heptaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-9-yl]acetic acid.
What is the SMILES notation for 2-[(5S,6S,9S,12S,15S)-4-butyl-9-[(1R)-1-hydroxyethyl]-6-methyl-15-(2-methylpropyl)-5-(2-methylpropylcarbamoyl)-3,8,11,14,17,20-hexaoxo-2,4,7,10,13,16,19-heptazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-12-yl]acetic acid;2-[(2S,3S,6S,9S,12S,18S,21S,24S)-6-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-3,18-dimethyl-12-(2-methylpropyl)-2-(2-methylpropylcarbamoyl)-5,8,11,14,17,20,23-heptaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-9-yl]acetic acid?
The canonical SMILES for 2-[(5S,6S,9S,12S,15S)-4-butyl-9-[(1R)-1-hydroxyethyl]-6-methyl-15-(2-methylpropyl)-5-(2-methylpropylcarbamoyl)-3,8,11,14,17,20-hexaoxo-2,4,7,10,13,16,19-heptazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-12-yl]acetic acid;2-[(2S,3S,6S,9S,12S,18S,21S,24S)-6-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-3,18-dimethyl-12-(2-methylpropyl)-2-(2-methylpropylcarbamoyl)-5,8,11,14,17,20,23-heptaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-9-yl]acetic acid is CC(C)CNC(=O)[C@@H]1[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN12.CCCCN1C(=O)Nc2cccc(c2)CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)[C@H]1C(=O)NCC(C)C.
What is the InChIKey of 2-[(5S,6S,9S,12S,15S)-4-butyl-9-[(1R)-1-hydroxyethyl]-6-methyl-15-(2-methylpropyl)-5-(2-methylpropylcarbamoyl)-3,8,11,14,17,20-hexaoxo-2,4,7,10,13,16,19-heptazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-12-yl]acetic acid;2-[(2S,3S,6S,9S,12S,18S,21S,24S)-6-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-3,18-dimethyl-12-(2-methylpropyl)-2-(2-methylpropylcarbamoyl)-5,8,11,14,17,20,23-heptaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-9-yl]acetic acid?
The InChIKey is BKAPXOMVDPYPTL-XSEDEOGGSA-N. The full InChI is InChI=1S/C41H63N9O12.C37H58N8O10/c1-20(2)15-27-37(58)47-29(17-32(54)55)38(59)49-33(24(7)51)40(61)44-22(5)34(41(62)42-18-21(3)4)50-14-8-9-30(50)39(60)48-28(16-25-10-12-26(52)13-11-25)36(57)45-23(6)35(56)43-19-31(53)46-27;1-8-9-13-45-32(36(54)39-18-21(4)5)22(6)40-35(53)31(23(7)46)44-34(52)27(17-30(49)50)43-33(51)26(14-20(2)3)42-29(48)19-38-28(47)16-24-11-10-12-25(15-24)41-37(45)55/h10-13,20-24,27-30,33-34,51-52H,8-9,14-19H2,1-7H3,(H,42,62)(H,43,56)(H,44,61)(H,45,57)(H,46,53)(H,47,58)(H,48,60)(H,49,59)(H,54,55);10-12,15,20-23,26-27,31-32,46H,8-9,13-14,16-19H2,1-7H3,(H,38,47)(H,39,54)(H,40,53)(H,41,55)(H,42,48)(H,43,51)(H,44,52)(H,49,50)/t22-,23-,24+,27-,28-,29-,30-,33-,34-;22-,23+,26-,27-,31-,32-/m00/s1.
What are the key properties of 2-[(5S,6S,9S,12S,15S)-4-butyl-9-[(1R)-1-hydroxyethyl]-6-methyl-15-(2-methylpropyl)-5-(2-methylpropylcarbamoyl)-3,8,11,14,17,20-hexaoxo-2,4,7,10,13,16,19-heptazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-12-yl]acetic acid;2-[(2S,3S,6S,9S,12S,18S,21S,24S)-6-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-3,18-dimethyl-12-(2-methylpropyl)-2-(2-methylpropylcarbamoyl)-5,8,11,14,17,20,23-heptaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-9-yl]acetic acid?
2-[(5S,6S,9S,12S,15S)-4-butyl-9-[(1R)-1-hydroxyethyl]-6-methyl-15-(2-methylpropyl)-5-(2-methylpropylcarbamoyl)-3,8,11,14,17,20-hexaoxo-2,4,7,10,13,16,19-heptazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-12-yl]acetic acid;2-[(2S,3S,6S,9S,12S,18S,21S,24S)-6-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-3,18-dimethyl-12-(2-methylpropyl)-2-(2-methylpropylcarbamoyl)-5,8,11,14,17,20,23-heptaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-9-yl]acetic acid has a molecular weight of 1648.92 g/mol, XLogP of -2.49, 21 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,6S,9S,12S,15S)-4-butyl-9-[(1R)-1-hydroxyethyl]-6-methyl-15-(2-methylpropyl)-5-(2-methylpropylcarbamoyl)-3,8,11,14,17,20-hexaoxo-2,4,7,10,13,16,19-heptazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-12-yl]acetic acid;2-[(2S,3S,6S,9S,12S,18S,21S,24S)-6-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-3,18-dimethyl-12-(2-methylpropyl)-2-(2-methylpropylcarbamoyl)-5,8,11,14,17,20,23-heptaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-9-yl]acetic acid is sourced from PubChem (CID 157373464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).