tert-butyl N-[(4R,5R,9S)-7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-4-methyl-1-oxa-7-azaspiro[4.4]nonan-9-yl]carbamate

C31H39N5O5S — CID 146349792

About tert-butyl N-[(4R,5R,9S)-7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-4-methyl-1-oxa-7-azaspiro[4.4]nonan-9-yl]carbamate

tert-butyl N-[(4R,5R,9S)-7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-4-methyl-1-oxa-7-azaspiro[4.4]nonan-9-yl]carbamate (PubChem CID 146349792) has the molecular formula C31H39N5O5S and a molecular weight of 593.75 g/mol. Its IUPAC name is tert-butyl N-[(4R,5R,9S)-7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-4-methyl-1-oxa-7-azaspiro[4.4]nonan-9-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4R,5R,9S)-7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-4-methyl-1-oxa-7-azaspiro[4.4]nonan-9-yl]carbamate
• PubChem CID: 146349792
• Molecular Formula: C31H39N5O5S
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.27
• IUPAC Name: tert-butyl N-[(4R,5R,9S)-7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-4-methyl-1-oxa-7-azaspiro[4.4]nonan-9-yl]carbamate
• SMILES: Cc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5C[C@H](NC(=O)OC(C)(C)C)[C@@]6(C5)OCC[C@H]6C)ccc4C3)sc2n1
• InChI: InChI=1S/C31H39N5O5S/c1-17-10-11-40-31(17)16-36(14-24(31)35-29(38)41-30(3,4)5)21-8-7-19-12-20(15-39-23(19)13-21)34-27(37)26-25(32)22-9-6-18(2)33-28(22)42-26/h6-9,13,17,20,24H,10-12,14-16,32H2,1-5H3,(H,34,37)(H,35,38)/t17-,20-,24+,31+/m1/s1
• InChIKey: PGMOSSXTGJVLMY-SFCMZYRISA-N
• XLogP: 4.43
• TPSA: 128.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R,5R,9S)-7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-4-methyl-1-oxa-7-azaspiro[4.4]nonan-9-yl]carbamate?

The IUPAC name of tert-butyl N-[(4R,5R,9S)-7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-4-methyl-1-oxa-7-azaspiro[4.4]nonan-9-yl]carbamate (CID 146349792) is tert-butyl N-[(4R,5R,9S)-7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-4-methyl-1-oxa-7-azaspiro[4.4]nonan-9-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(4R,5R,9S)-7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-4-methyl-1-oxa-7-azaspiro[4.4]nonan-9-yl]carbamate?

The canonical SMILES for tert-butyl N-[(4R,5R,9S)-7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-4-methyl-1-oxa-7-azaspiro[4.4]nonan-9-yl]carbamate is Cc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5C[C@H](NC(=O)OC(C)(C)C)[C@@]6(C5)OCC[C@H]6C)ccc4C3)sc2n1.

What is the InChIKey of tert-butyl N-[(4R,5R,9S)-7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-4-methyl-1-oxa-7-azaspiro[4.4]nonan-9-yl]carbamate?

The InChIKey is PGMOSSXTGJVLMY-SFCMZYRISA-N. The full InChI is InChI=1S/C31H39N5O5S/c1-17-10-11-40-31(17)16-36(14-24(31)35-29(38)41-30(3,4)5)21-8-7-19-12-20(15-39-23(19)13-21)34-27(37)26-25(32)22-9-6-18(2)33-28(22)42-26/h6-9,13,17,20,24H,10-12,14-16,32H2,1-5H3,(H,34,37)(H,35,38)/t17-,20-,24+,31+/m1/s1.

What are the key properties of tert-butyl N-[(4R,5R,9S)-7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-4-methyl-1-oxa-7-azaspiro[4.4]nonan-9-yl]carbamate?

tert-butyl N-[(4R,5R,9S)-7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-4-methyl-1-oxa-7-azaspiro[4.4]nonan-9-yl]carbamate has a molecular weight of 593.75 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4R,5R,9S)-7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-4-methyl-1-oxa-7-azaspiro[4.4]nonan-9-yl]carbamate is sourced from PubChem (CID 146349792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).