(4R,7S,10S)-4-benzyl-10-[(2S)-butan-2-yl]-16-chloro-7-propan-2-yl-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione

C27H34ClN3O4 — CID 110062566

IUPAC(4R,7S,10S)-4-benzyl-10-[(2S)-butan-2-yl]-16-chloro-7-propan-2-yl-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione
SMILESCC[C@H](C)[C@@H]1NC(=O)c2ccc(Cl)cc2OC[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C27H34ClN3O4/c1-5-17(4)24-27(34)30-23(16(2)3)26(33)29-20(13-18-9-7-6-8-10-18)15-35-22-14-19(28)11-12-21(22)25(32)31-24/h6-12,14,16-17,20,23-24H,5,13,15H2,1-4H3,(H,29,33)(H,30,34)(H,31,32)/t17-,20+,23-,24-/m0/s1
InChIKeyGDTYOIJHUDPJAG-UHVVYFEBSA-N
MW500.04 g/mol
LogP3.75
Rot. Bonds5

About (4R,7S,10S)-4-benzyl-10-[(2S)-butan-2-yl]-16-chloro-7-propan-2-yl-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione

(4R,7S,10S)-4-benzyl-10-[(2S)-butan-2-yl]-16-chloro-7-propan-2-yl-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione (PubChem CID 110062566) has the molecular formula C27H34ClN3O4 and a molecular weight of 500.04 g/mol. Its IUPAC name is (4R,7S,10S)-4-benzyl-10-[(2S)-butan-2-yl]-16-chloro-7-propan-2-yl-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione.

Molecular Properties

Compound Name(4R,7S,10S)-4-benzyl-10-[(2S)-butan-2-yl]-16-chloro-7-propan-2-yl-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione
PubChem CID110062566
Molecular FormulaC27H34ClN3O4
Molecular Weight500.04 g/mol
Exact Mass499.22
IUPAC Name(4R,7S,10S)-4-benzyl-10-[(2S)-butan-2-yl]-16-chloro-7-propan-2-yl-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione
SMILESCC[C@H](C)[C@@H]1NC(=O)c2ccc(Cl)cc2OC[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C27H34ClN3O4/c1-5-17(4)24-27(34)30-23(16(2)3)26(33)29-20(13-18-9-7-6-8-10-18)15-35-22-14-19(28)11-12-21(22)25(32)31-24/h6-12,14,16-17,20,23-24H,5,13,15H2,1-4H3,(H,29,33)(H,30,34)(H,31,32)/t17-,20+,23-,24-/m0/s1
InChIKeyGDTYOIJHUDPJAG-UHVVYFEBSA-N
XLogP3.75
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.04
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4R,7S,10S)-4-benzyl-10-[(2S)-butan-2-yl]-16-chloro-7-propan-2-yl-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S)-4-benzyl-10-[(2S)-butan-2-yl]-16-chloro-7-propan-2-yl-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione?
The IUPAC name of (4R,7S,10S)-4-benzyl-10-[(2S)-butan-2-yl]-16-chloro-7-propan-2-yl-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione (CID 110062566) is (4R,7S,10S)-4-benzyl-10-[(2S)-butan-2-yl]-16-chloro-7-propan-2-yl-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione.
What is the SMILES notation for (4R,7S,10S)-4-benzyl-10-[(2S)-butan-2-yl]-16-chloro-7-propan-2-yl-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione?
The canonical SMILES for (4R,7S,10S)-4-benzyl-10-[(2S)-butan-2-yl]-16-chloro-7-propan-2-yl-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione is CC[C@H](C)[C@@H]1NC(=O)c2ccc(Cl)cc2OC[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of (4R,7S,10S)-4-benzyl-10-[(2S)-butan-2-yl]-16-chloro-7-propan-2-yl-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione?
The InChIKey is GDTYOIJHUDPJAG-UHVVYFEBSA-N. The full InChI is InChI=1S/C27H34ClN3O4/c1-5-17(4)24-27(34)30-23(16(2)3)26(33)29-20(13-18-9-7-6-8-10-18)15-35-22-14-19(28)11-12-21(22)25(32)31-24/h6-12,14,16-17,20,23-24H,5,13,15H2,1-4H3,(H,29,33)(H,30,34)(H,31,32)/t17-,20+,23-,24-/m0/s1.
What are the key properties of (4R,7S,10S)-4-benzyl-10-[(2S)-butan-2-yl]-16-chloro-7-propan-2-yl-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione?
(4R,7S,10S)-4-benzyl-10-[(2S)-butan-2-yl]-16-chloro-7-propan-2-yl-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione has a molecular weight of 500.04 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,10S)-4-benzyl-10-[(2S)-butan-2-yl]-16-chloro-7-propan-2-yl-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione is sourced from PubChem (CID 110062566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).