(10S,13R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-10-benzyl-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C31H38N6O5 — CID 166617524

IUPAC(10S,13R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-10-benzyl-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCc1nc2n(n1)CCN(C(=O)Cc1ccc3c(c1)OCO3)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]2C(C)C
InChIInChI=1S/C31H38N6O5/c1-20(2)29-30-32-21(3)35-37(30)15-14-36(28(39)18-23-11-12-25-26(17-23)42-19-41-25)13-7-10-27(38)33-24(31(40)34-29)16-22-8-5-4-6-9-22/h4-6,8-9,11-12,17,20,24,29H,7,10,13-16,18-19H2,1-3H3,(H,33,38)(H,34,40)/t24-,29+/m0/s1
InChIKeyRQHRIRJARFIVNG-PWUYWRBVSA-N
MW574.68 g/mol
LogP2.72
Rot. Bonds5

About (10S,13R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-10-benzyl-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

(10S,13R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-10-benzyl-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166617524) has the molecular formula C31H38N6O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is (10S,13R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-10-benzyl-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

Molecular Properties

Compound Name(10S,13R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-10-benzyl-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
PubChem CID166617524
Molecular FormulaC31H38N6O5
Molecular Weight574.68 g/mol
Exact Mass574.29
IUPAC Name(10S,13R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-10-benzyl-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCc1nc2n(n1)CCN(C(=O)Cc1ccc3c(c1)OCO3)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]2C(C)C
InChIInChI=1S/C31H38N6O5/c1-20(2)29-30-32-21(3)35-37(30)15-14-36(28(39)18-23-11-12-25-26(17-23)42-19-41-25)13-7-10-27(38)33-24(31(40)34-29)16-22-8-5-4-6-9-22/h4-6,8-9,11-12,17,20,24,29H,7,10,13-16,18-19H2,1-3H3,(H,33,38)(H,34,40)/t24-,29+/m0/s1
InChIKeyRQHRIRJARFIVNG-PWUYWRBVSA-N
XLogP2.72
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (10S,13R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-10-benzyl-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione with MolForge

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Related Compounds

(10S,13R)-10-benzyl-16-methyl-13-propan-2-yl-4-[2-(tetrazol-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166612487
(14R,17S)-14-benzyl-8-[2-(4-ethoxyphenyl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137341869
(10S,13R)-10-benzyl-4-(5-chloro-1H-indole-2-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166619420
(10S,13R)-10-benzyl-4-(2-benzylsulfonylbenzoyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166624329
(10S,13R)-4-(1,3-benzothiazole-6-carbonyl)-10-benzyl-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166614178
(14R,17S)-14-benzyl-8-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137334721
(13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone
CID 137335957
(10S,13R)-10-benzyl-4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione;formic acid
CID 171331060
(14R,17S)-14-benzyl-8-[2-(2-methoxyphenoxy)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137339646
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(2-methylpropanoyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166616942
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166614249
(14R,17S)-14-benzyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137344026

Frequently Asked Questions

What is the IUPAC name of (10S,13R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-10-benzyl-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The IUPAC name of (10S,13R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-10-benzyl-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166617524) is (10S,13R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-10-benzyl-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.
What is the SMILES notation for (10S,13R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-10-benzyl-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The canonical SMILES for (10S,13R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-10-benzyl-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is Cc1nc2n(n1)CCN(C(=O)Cc1ccc3c(c1)OCO3)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]2C(C)C.
What is the InChIKey of (10S,13R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-10-benzyl-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The InChIKey is RQHRIRJARFIVNG-PWUYWRBVSA-N. The full InChI is InChI=1S/C31H38N6O5/c1-20(2)29-30-32-21(3)35-37(30)15-14-36(28(39)18-23-11-12-25-26(17-23)42-19-41-25)13-7-10-27(38)33-24(31(40)34-29)16-22-8-5-4-6-9-22/h4-6,8-9,11-12,17,20,24,29H,7,10,13-16,18-19H2,1-3H3,(H,33,38)(H,34,40)/t24-,29+/m0/s1.
What are the key properties of (10S,13R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-10-benzyl-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
(10S,13R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-10-benzyl-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 574.68 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-10-benzyl-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166617524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).