(3S,5R)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(pyrrolo[1,2-a]pyrazin-7-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C30H27N5O4S — CID 170962772

IUPAC(3S,5R)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(pyrrolo[1,2-a]pyrazin-7-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC[C@]12CC1N(C(=O)CNC(=O)c1ccc3c(c1)Oc1ccccc1S3)[C@H](C(=O)NCc1cc3cnccn3c1)C2
InChIInChI=1S/C30H27N5O4S/c1-30-12-21(29(38)32-14-18-10-20-15-31-8-9-34(20)17-18)35(26(30)13-30)27(36)16-33-28(37)19-6-7-25-23(11-19)39-22-4-2-3-5-24(22)40-25/h2-11,15,17,21,26H,12-14,16H2,1H3,(H,32,38)(H,33,37)/t21-,26?,30-/m0/s1
InChIKeyBVCXNIIKVYSAAV-XZAGMMBCSA-N
MW553.64 g/mol
LogP4.02
Rot. Bonds6

About (3S,5R)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(pyrrolo[1,2-a]pyrazin-7-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(3S,5R)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(pyrrolo[1,2-a]pyrazin-7-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 170962772) has the molecular formula C30H27N5O4S and a molecular weight of 553.64 g/mol. Its IUPAC name is (3S,5R)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(pyrrolo[1,2-a]pyrazin-7-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(pyrrolo[1,2-a]pyrazin-7-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID170962772
Molecular FormulaC30H27N5O4S
Molecular Weight553.64 g/mol
Exact Mass553.18
IUPAC Name(3S,5R)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(pyrrolo[1,2-a]pyrazin-7-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC[C@]12CC1N(C(=O)CNC(=O)c1ccc3c(c1)Oc1ccccc1S3)[C@H](C(=O)NCc1cc3cnccn3c1)C2
InChIInChI=1S/C30H27N5O4S/c1-30-12-21(29(38)32-14-18-10-20-15-31-8-9-34(20)17-18)35(26(30)13-30)27(36)16-33-28(37)19-6-7-25-23(11-19)39-22-4-2-3-5-24(22)40-25/h2-11,15,17,21,26H,12-14,16H2,1H3,(H,32,38)(H,33,37)/t21-,26?,30-/m0/s1
InChIKeyBVCXNIIKVYSAAV-XZAGMMBCSA-N
XLogP4.02
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,5R)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(pyrrolo[1,2-a]pyrazin-7-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(pyrrolo[1,2-a]pyrazin-7-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (3S,5R)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(pyrrolo[1,2-a]pyrazin-7-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 170962772) is (3S,5R)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(pyrrolo[1,2-a]pyrazin-7-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (3S,5R)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(pyrrolo[1,2-a]pyrazin-7-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (3S,5R)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(pyrrolo[1,2-a]pyrazin-7-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is C[C@]12CC1N(C(=O)CNC(=O)c1ccc3c(c1)Oc1ccccc1S3)[C@H](C(=O)NCc1cc3cnccn3c1)C2.
What is the InChIKey of (3S,5R)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(pyrrolo[1,2-a]pyrazin-7-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is BVCXNIIKVYSAAV-XZAGMMBCSA-N. The full InChI is InChI=1S/C30H27N5O4S/c1-30-12-21(29(38)32-14-18-10-20-15-31-8-9-34(20)17-18)35(26(30)13-30)27(36)16-33-28(37)19-6-7-25-23(11-19)39-22-4-2-3-5-24(22)40-25/h2-11,15,17,21,26H,12-14,16H2,1H3,(H,32,38)(H,33,37)/t21-,26?,30-/m0/s1.
What are the key properties of (3S,5R)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(pyrrolo[1,2-a]pyrazin-7-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(3S,5R)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(pyrrolo[1,2-a]pyrazin-7-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 553.64 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(pyrrolo[1,2-a]pyrazin-7-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 170962772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).