(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[(2S)-5-oxopyrrolidine-2-carbonyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone

C32H46N6O8 — CID 135103152

IUPAC(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[(2S)-5-oxopyrrolidine-2-carbonyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone
SMILESCC(C)C[C@H]1NC(=O)CN(C(=O)[C@@H]2CCC(=O)N2)C[C@H]2OCC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N(C)C1=O)[C@@H]2O
InChIInChI=1S/C32H46N6O8/c1-18(2)14-24-31(44)37(4)19(3)29(42)36-23(15-20-8-6-5-7-9-20)30(43)35-21-12-13-46-25(28(21)41)16-38(17-27(40)34-24)32(45)22-10-11-26(39)33-22/h5-9,18-19,21-25,28,41H,10-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,43)(H,36,42)/t19-,21-,22-,23-,24+,25+,28-/m0/s1
InChIKeyLHIGPQNFQCTDQC-JWDRHCDKSA-N
MW642.75 g/mol
LogP-1.15
Rot. Bonds5

About (1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[(2S)-5-oxopyrrolidine-2-carbonyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone

(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[(2S)-5-oxopyrrolidine-2-carbonyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone (PubChem CID 135103152) has the molecular formula C32H46N6O8 and a molecular weight of 642.75 g/mol. Its IUPAC name is (1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[(2S)-5-oxopyrrolidine-2-carbonyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone.

Molecular Properties

Compound Name(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[(2S)-5-oxopyrrolidine-2-carbonyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone
PubChem CID135103152
Molecular FormulaC32H46N6O8
Molecular Weight642.75 g/mol
Exact Mass642.34
IUPAC Name(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[(2S)-5-oxopyrrolidine-2-carbonyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone
SMILESCC(C)C[C@H]1NC(=O)CN(C(=O)[C@@H]2CCC(=O)N2)C[C@H]2OCC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N(C)C1=O)[C@@H]2O
InChIInChI=1S/C32H46N6O8/c1-18(2)14-24-31(44)37(4)19(3)29(42)36-23(15-20-8-6-5-7-9-20)30(43)35-21-12-13-46-25(28(21)41)16-38(17-27(40)34-24)32(45)22-10-11-26(39)33-22/h5-9,18-19,21-25,28,41H,10-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,43)(H,36,42)/t19-,21-,22-,23-,24+,25+,28-/m0/s1
InChIKeyLHIGPQNFQCTDQC-JWDRHCDKSA-N
XLogP-1.15
TPSA186.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.75
LogP ≤ 5-1.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[(2S)-5-oxopyrrolidine-2-carbonyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone with MolForge

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Related Compounds

(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-(pyridine-3-carbonyl)-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone
CID 135107492
(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-14-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-10-(2-methylpropyl)-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone
CID 135088466
(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone
CID 135104504
(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[4-(4-oxoquinazolin-3-yl)butanoyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone
CID 135106328
(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone
CID 135088825
(3S,6S,9S)-3-benzyl-6,7-dimethyl-13-(1-methylpiperidine-4-carbonyl)-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131919608
(1S,4R,7R,13R,19R,23S)-17-acetyl-23-hydroxy-13-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-20-oxa-2,5,11,14,17-pentazatricyclo[17.3.1.07,11]tricosane-3,6,12,15-tetrone
CID 135115663
(3S,6S,9S)-3-benzyl-6,7-dimethyl-9-(2-methylpropyl)-13-(2-propan-2-yloxyacetyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131910452
(4R,7S,12S)-4-benzyl-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 133076363
(3S,6S,9S)-3-benzyl-6,7-dimethyl-13-[(1-methylimidazol-2-yl)methyl]-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131906370
(3S,6S,9S,12S,15S,18S,21S,24S,28S)-9,12-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,10,13,18,19,24,25-heptamethyl-3,6,15-tris(2-methylpropyl)-28-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone
CID 153297184
(3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[(2S)-pyrrolidine-2-carbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131904985

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[(2S)-5-oxopyrrolidine-2-carbonyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone?
The IUPAC name of (1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[(2S)-5-oxopyrrolidine-2-carbonyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone (CID 135103152) is (1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[(2S)-5-oxopyrrolidine-2-carbonyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone.
What is the SMILES notation for (1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[(2S)-5-oxopyrrolidine-2-carbonyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone?
The canonical SMILES for (1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[(2S)-5-oxopyrrolidine-2-carbonyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone is CC(C)C[C@H]1NC(=O)CN(C(=O)[C@@H]2CCC(=O)N2)C[C@H]2OCC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N(C)C1=O)[C@@H]2O.
What is the InChIKey of (1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[(2S)-5-oxopyrrolidine-2-carbonyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone?
The InChIKey is LHIGPQNFQCTDQC-JWDRHCDKSA-N. The full InChI is InChI=1S/C32H46N6O8/c1-18(2)14-24-31(44)37(4)19(3)29(42)36-23(15-20-8-6-5-7-9-20)30(43)35-21-12-13-46-25(28(21)41)16-38(17-27(40)34-24)32(45)22-10-11-26(39)33-22/h5-9,18-19,21-25,28,41H,10-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,43)(H,36,42)/t19-,21-,22-,23-,24+,25+,28-/m0/s1.
What are the key properties of (1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[(2S)-5-oxopyrrolidine-2-carbonyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone?
(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[(2S)-5-oxopyrrolidine-2-carbonyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone has a molecular weight of 642.75 g/mol, XLogP of -1.15, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[(2S)-5-oxopyrrolidine-2-carbonyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone is sourced from PubChem (CID 135103152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).