tert-butyl 2-[(3R,6R,9S,12R,15S)-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate

C33H49N5O8 — CID 10770448

IUPACtert-butyl 2-[(3R,6R,9S,12R,15S)-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C33H49N5O8/c1-18(2)15-22-28(41)34-23(16-20-10-12-21(39)13-11-20)29(42)36-24(17-26(40)46-33(5,6)7)32(45)38-14-8-9-25(38)30(43)37-27(19(3)4)31(44)35-22/h10-13,18-19,22-25,27,39H,8-9,14-17H2,1-7H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)/t22-,23+,24+,25-,27+/m0/s1
InChIKeyNWMYLVQWDKQJFK-PETBULSVSA-N
MW643.78 g/mol
LogP1.31
Rot. Bonds7

About tert-butyl 2-[(3R,6R,9S,12R,15S)-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate

tert-butyl 2-[(3R,6R,9S,12R,15S)-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate (PubChem CID 10770448) has the molecular formula C33H49N5O8 and a molecular weight of 643.78 g/mol. Its IUPAC name is tert-butyl 2-[(3R,6R,9S,12R,15S)-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,6R,9S,12R,15S)-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate
PubChem CID10770448
Molecular FormulaC33H49N5O8
Molecular Weight643.78 g/mol
Exact Mass643.36
IUPAC Nametert-butyl 2-[(3R,6R,9S,12R,15S)-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C33H49N5O8/c1-18(2)15-22-28(41)34-23(16-20-10-12-21(39)13-11-20)29(42)36-24(17-26(40)46-33(5,6)7)32(45)38-14-8-9-25(38)30(43)37-27(19(3)4)31(44)35-22/h10-13,18-19,22-25,27,39H,8-9,14-17H2,1-7H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)/t22-,23+,24+,25-,27+/m0/s1
InChIKeyNWMYLVQWDKQJFK-PETBULSVSA-N
XLogP1.31
TPSA183.24 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.78
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[(3R,6R,9S,12R,15S)-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate with MolForge

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Related Compounds

(3S,6S,9S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetrakis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 134827180
3-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonine-1,4,7-trione
CID 163114193
(3R,6S,9S,12S,15S,18S,21S,27R,30S,33R,36S,39S,42S,45S)-9,15,33,39-tetrakis(4-aminobutyl)-3,27-bis[(4-hydroxyphenyl)methyl]-6,18,36-tris(2-methylpropyl)-12,30,42-tri(propan-2-yl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.021,25]octatetracontane-2,5,8,11,14,17,20,26,29,32,35,38,41,44-tetradecone
CID 11815257
(3S,6S,9S,12S,15S,21R,24S,27S,30S,33S,36S)-9,24,30-tris(4-aminobutyl)-3,21-bis[(4-hydroxyphenyl)methyl]-6,27-bis(2-methylpropyl)-12,33-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31,34-undecazatricyclo[34.3.0.015,19]nonatriacontane-2,5,8,11,14,20,23,26,29,32,35-undecone
CID 73347159
(3S,6S,12S,15S)-3-[(4-hydroxyphenyl)methyl]-12-propan-2-yl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
CID 10027074
2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide
CID 10417701
(3S,6S,9S,12S,15S,18S,27S)-12-(hydroxymethyl)-3,6,9-tris[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
CID 15427683
(3R,6R,9R,12S,15R)-3,6-bis[(4-hydroxyphenyl)methyl]-7-methyl-9,12-di(propan-2-yl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 162934765
(3S,9S,12S,15S,21S,27S,30S,33S,36R,39S)-33-benzyl-9,36-di(butan-2-yl)-12-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-30-propan-2-yl-1,7,10,13,19,25,28,31,34,37-decazapentacyclo[37.3.0.03,7.015,19.021,25]dotetracontane-2,8,11,14,20,26,29,32,35,38-decone
CID 141291160
(3S,9R,12S,15S,21S,27R,30R,33R,36S)-33-benzyl-36-[(2R)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-9,30-di(propan-2-yl)-1,7,10,13,19,25,28,31,34,37-decazapentacyclo[37.3.0.03,7.015,19.021,25]dotetracontane-2,8,11,14,20,26,29,32,35,38-decone
CID 102352520
18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
CID 163107808
(3S,9S,12S,15S,18S,21S,24S,27R,30S)-24-benzyl-15,18-bis[(2S)-butan-2-yl]-27-[(4-hydroxyphenyl)methyl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
CID 10748616

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,6R,9S,12R,15S)-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,6R,9S,12R,15S)-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate (CID 10770448) is tert-butyl 2-[(3R,6R,9S,12R,15S)-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,6R,9S,12R,15S)-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,6R,9S,12R,15S)-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate is CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O.
What is the InChIKey of tert-butyl 2-[(3R,6R,9S,12R,15S)-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate?
The InChIKey is NWMYLVQWDKQJFK-PETBULSVSA-N. The full InChI is InChI=1S/C33H49N5O8/c1-18(2)15-22-28(41)34-23(16-20-10-12-21(39)13-11-20)29(42)36-24(17-26(40)46-33(5,6)7)32(45)38-14-8-9-25(38)30(43)37-27(19(3)4)31(44)35-22/h10-13,18-19,22-25,27,39H,8-9,14-17H2,1-7H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)/t22-,23+,24+,25-,27+/m0/s1.
What are the key properties of tert-butyl 2-[(3R,6R,9S,12R,15S)-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate?
tert-butyl 2-[(3R,6R,9S,12R,15S)-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate has a molecular weight of 643.78 g/mol, XLogP of 1.31, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,6R,9S,12R,15S)-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate is sourced from PubChem (CID 10770448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).