(2R,3S)-2,3-bis(cyclopropylmethyl)-N'-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]butanediamide

C29H32N4O4 — CID 90082644

IUPAC(2R,3S)-2,3-bis(cyclopropylmethyl)-N'-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]butanediamide
SMILESNC(=O)[C@H](CC1CC1)[C@H](CC1CC1)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc3c2N(CCO3)C1=O
InChIInChI=1S/C29H32N4O4/c30-26(34)21(15-17-9-10-17)22(16-18-11-12-18)28(35)32-27-29(36)33-13-14-37-23-8-4-7-20(25(23)33)24(31-27)19-5-2-1-3-6-19/h1-8,17-18,21-22,27H,9-16H2,(H2,30,34)(H,32,35)/t21-,22+,27-/m1/s1
InChIKeyFWKYFVKNZWOZHJ-UMTXDNHDSA-N
MW500.60 g/mol
LogP3.02
Rot. Bonds9

About (2R,3S)-2,3-bis(cyclopropylmethyl)-N'-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]butanediamide

(2R,3S)-2,3-bis(cyclopropylmethyl)-N'-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]butanediamide (PubChem CID 90082644) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is (2R,3S)-2,3-bis(cyclopropylmethyl)-N'-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]butanediamide.

Molecular Properties

Compound Name(2R,3S)-2,3-bis(cyclopropylmethyl)-N'-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]butanediamide
PubChem CID90082644
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name(2R,3S)-2,3-bis(cyclopropylmethyl)-N'-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]butanediamide
SMILESNC(=O)[C@H](CC1CC1)[C@H](CC1CC1)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc3c2N(CCO3)C1=O
InChIInChI=1S/C29H32N4O4/c30-26(34)21(15-17-9-10-17)22(16-18-11-12-18)28(35)32-27-29(36)33-13-14-37-23-8-4-7-20(25(23)33)24(31-27)19-5-2-1-3-6-19/h1-8,17-18,21-22,27H,9-16H2,(H2,30,34)(H,32,35)/t21-,22+,27-/m1/s1
InChIKeyFWKYFVKNZWOZHJ-UMTXDNHDSA-N
XLogP3.02
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3-bis(cyclopropylmethyl)-N'-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]butanediamide?
The IUPAC name of (2R,3S)-2,3-bis(cyclopropylmethyl)-N'-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]butanediamide (CID 90082644) is (2R,3S)-2,3-bis(cyclopropylmethyl)-N'-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]butanediamide.
What is the SMILES notation for (2R,3S)-2,3-bis(cyclopropylmethyl)-N'-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]butanediamide?
The canonical SMILES for (2R,3S)-2,3-bis(cyclopropylmethyl)-N'-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]butanediamide is NC(=O)[C@H](CC1CC1)[C@H](CC1CC1)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc3c2N(CCO3)C1=O.
What is the InChIKey of (2R,3S)-2,3-bis(cyclopropylmethyl)-N'-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]butanediamide?
The InChIKey is FWKYFVKNZWOZHJ-UMTXDNHDSA-N. The full InChI is InChI=1S/C29H32N4O4/c30-26(34)21(15-17-9-10-17)22(16-18-11-12-18)28(35)32-27-29(36)33-13-14-37-23-8-4-7-20(25(23)33)24(31-27)19-5-2-1-3-6-19/h1-8,17-18,21-22,27H,9-16H2,(H2,30,34)(H,32,35)/t21-,22+,27-/m1/s1.
What are the key properties of (2R,3S)-2,3-bis(cyclopropylmethyl)-N'-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]butanediamide?
(2R,3S)-2,3-bis(cyclopropylmethyl)-N'-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]butanediamide has a molecular weight of 500.60 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,3-bis(cyclopropylmethyl)-N'-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]butanediamide is sourced from PubChem (CID 90082644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).