methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3S,4S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C37H45ClN4O6S — CID 160603852

About methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3S,4S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3S,4S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 160603852) has the molecular formula C37H45ClN4O6S and a molecular weight of 709.31 g/mol. Its IUPAC name is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3S,4S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3S,4S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 160603852
• Molecular Formula: C37H45ClN4O6S
• Molecular Weight: 709.31 g/mol
• Exact Mass: 708.27
• IUPAC Name: methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3S,4S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1CN(C)C(=O)C[C@H](C)[C@H](C)S(=O)(=O)c1ncccn1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C37H45ClN4O6S/c1-24(25(2)49(45,46)36-39-15-6-16-40-36)17-34(43)41(3)20-28-8-9-29(28)21-42-22-37(14-5-7-26-18-30(38)11-12-31(26)37)23-48-33-13-10-27(19-32(33)42)35(44)47-4/h6,10-13,15-16,18-19,24-25,28-29H,5,7-9,14,17,20-23H2,1-4H3/t24-,25-,28-,29-,37-/m0/s1
• InChIKey: KSLZKPIUNBNYPH-QBZMCJGUSA-N
• XLogP: 5.76
• TPSA: 119.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.31
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3S,4S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The IUPAC name of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3S,4S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 160603852) is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3S,4S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

What is the SMILES notation for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3S,4S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The canonical SMILES for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3S,4S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is COC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1CN(C)C(=O)C[C@H](C)[C@H](C)S(=O)(=O)c1ncccn1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3S,4S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The InChIKey is KSLZKPIUNBNYPH-QBZMCJGUSA-N. The full InChI is InChI=1S/C37H45ClN4O6S/c1-24(25(2)49(45,46)36-39-15-6-16-40-36)17-34(43)41(3)20-28-8-9-29(28)21-42-22-37(14-5-7-26-18-30(38)11-12-31(26)37)23-48-33-13-10-27(19-32(33)42)35(44)47-4/h6,10-13,15-16,18-19,24-25,28-29H,5,7-9,14,17,20-23H2,1-4H3/t24-,25-,28-,29-,37-/m0/s1.

What are the key properties of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3S,4S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3S,4S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 709.31 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3S,4S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 160603852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).