tert-butyl N-[[(7R)-2-[(Z)-amino-[(4S)-2-amino-3-cyano-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexane]-1'-ylidene]methyl]-4-[(2S)-6-(methylamino)hexan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]methyl]-N-(2-hydroxyethyl)carbamate

C37H53N7O5S — CID 172612654

About tert-butyl N-[[(7R)-2-[(Z)-amino-[(4S)-2-amino-3-cyano-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexane]-1'-ylidene]methyl]-4-[(2S)-6-(methylamino)hexan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]methyl]-N-(2-hydroxyethyl)carbamate

tert-butyl N-[[(7R)-2-[(Z)-amino-[(4S)-2-amino-3-cyano-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexane]-1'-ylidene]methyl]-4-[(2S)-6-(methylamino)hexan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]methyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 172612654) has the molecular formula C37H53N7O5S and a molecular weight of 707.94 g/mol. Its IUPAC name is tert-butyl N-[[(7R)-2-[(Z)-amino-[(4S)-2-amino-3-cyano-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexane]-1'-ylidene]methyl]-4-[(2S)-6-(methylamino)hexan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]methyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(7R)-2-[(Z)-amino-[(4S)-2-amino-3-cyano-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexane]-1'-ylidene]methyl]-4-[(2S)-6-(methylamino)hexan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]methyl]-N-(2-hydroxyethyl)carbamate
• PubChem CID: 172612654
• Molecular Formula: C37H53N7O5S
• Molecular Weight: 707.94 g/mol
• Exact Mass: 707.38
• IUPAC Name: tert-butyl N-[[(7R)-2-[(Z)-amino-[(4S)-2-amino-3-cyano-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexane]-1'-ylidene]methyl]-4-[(2S)-6-(methylamino)hexan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]methyl]-N-(2-hydroxyethyl)carbamate
• SMILES: CNCCCC[C@H](C)Oc1nc(/C(N)=C2\CCC[C@@]3(CCCc4sc(N)c(C#N)c43)C2=O)nc2c1CC[C@@H]2CN(CCO)C(=O)OC(C)(C)C
• InChI: InChI=1S/C37H53N7O5S/c1-22(10-6-7-17-41-5)48-34-25-14-13-23(21-44(18-19-45)35(47)49-36(2,3)4)30(25)42-33(43-34)29(39)24-11-8-15-37(31(24)46)16-9-12-27-28(37)26(20-38)32(40)50-27/h22-23,41,45H,6-19,21,39-40H2,1-5H3/b29-24-/t22-,23+,37-/m0/s1
• InChIKey: KTJSXUHFXVWOQP-XCORVKSUSA-N
• XLogP: 5.11
• TPSA: 189.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.94
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(7R)-2-[(Z)-amino-[(4S)-2-amino-3-cyano-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexane]-1'-ylidene]methyl]-4-[(2S)-6-(methylamino)hexan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]methyl]-N-(2-hydroxyethyl)carbamate?

The IUPAC name of tert-butyl N-[[(7R)-2-[(Z)-amino-[(4S)-2-amino-3-cyano-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexane]-1'-ylidene]methyl]-4-[(2S)-6-(methylamino)hexan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]methyl]-N-(2-hydroxyethyl)carbamate (CID 172612654) is tert-butyl N-[[(7R)-2-[(Z)-amino-[(4S)-2-amino-3-cyano-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexane]-1'-ylidene]methyl]-4-[(2S)-6-(methylamino)hexan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]methyl]-N-(2-hydroxyethyl)carbamate.

What is the SMILES notation for tert-butyl N-[[(7R)-2-[(Z)-amino-[(4S)-2-amino-3-cyano-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexane]-1'-ylidene]methyl]-4-[(2S)-6-(methylamino)hexan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]methyl]-N-(2-hydroxyethyl)carbamate?

The canonical SMILES for tert-butyl N-[[(7R)-2-[(Z)-amino-[(4S)-2-amino-3-cyano-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexane]-1'-ylidene]methyl]-4-[(2S)-6-(methylamino)hexan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]methyl]-N-(2-hydroxyethyl)carbamate is CNCCCC[C@H](C)Oc1nc(/C(N)=C2\CCC[C@@]3(CCCc4sc(N)c(C#N)c43)C2=O)nc2c1CC[C@@H]2CN(CCO)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[(7R)-2-[(Z)-amino-[(4S)-2-amino-3-cyano-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexane]-1'-ylidene]methyl]-4-[(2S)-6-(methylamino)hexan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]methyl]-N-(2-hydroxyethyl)carbamate?

The InChIKey is KTJSXUHFXVWOQP-XCORVKSUSA-N. The full InChI is InChI=1S/C37H53N7O5S/c1-22(10-6-7-17-41-5)48-34-25-14-13-23(21-44(18-19-45)35(47)49-36(2,3)4)30(25)42-33(43-34)29(39)24-11-8-15-37(31(24)46)16-9-12-27-28(37)26(20-38)32(40)50-27/h22-23,41,45H,6-19,21,39-40H2,1-5H3/b29-24-/t22-,23+,37-/m0/s1.

What are the key properties of tert-butyl N-[[(7R)-2-[(Z)-amino-[(4S)-2-amino-3-cyano-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexane]-1'-ylidene]methyl]-4-[(2S)-6-(methylamino)hexan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]methyl]-N-(2-hydroxyethyl)carbamate?

tert-butyl N-[[(7R)-2-[(Z)-amino-[(4S)-2-amino-3-cyano-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexane]-1'-ylidene]methyl]-4-[(2S)-6-(methylamino)hexan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]methyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 707.94 g/mol, XLogP of 5.11, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(7R)-2-[(Z)-amino-[(4S)-2-amino-3-cyano-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexane]-1'-ylidene]methyl]-4-[(2S)-6-(methylamino)hexan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]methyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 172612654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).