(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(2-amino-2-oxoethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate

C22H29N5O7S — CID 139665065

About (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(2-amino-2-oxoethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(2-amino-2-oxoethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 139665065) has the molecular formula C22H29N5O7S and a molecular weight of 507.57 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(2-amino-2-oxoethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(2-amino-2-oxoethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate
• PubChem CID: 139665065
• Molecular Formula: C22H29N5O7S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.18
• IUPAC Name: (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(2-amino-2-oxoethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate
• SMILES: CC(=O)S[C@H]1C[C@@H](C(=O)N2CCCN(CC(N)=O)CC2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
• InChI: InChI=1S/C22H29N5O7S/c1-15(28)35-18-11-19(21(30)25-8-2-7-24(9-10-25)13-20(23)29)26(12-18)22(31)34-14-16-3-5-17(6-4-16)27(32)33/h3-6,18-19H,2,7-14H2,1H3,(H2,23,29)/t18-,19-/m0/s1
• InChIKey: KZOOOVFQZZBCMQ-OALUTQOASA-N
• XLogP: 0.97
• TPSA: 156.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(2-amino-2-oxoethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(2-amino-2-oxoethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate (CID 139665065) is (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(2-amino-2-oxoethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(2-amino-2-oxoethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(2-amino-2-oxoethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate is CC(=O)S[C@H]1C[C@@H](C(=O)N2CCCN(CC(N)=O)CC2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.

What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(2-amino-2-oxoethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate?

The InChIKey is KZOOOVFQZZBCMQ-OALUTQOASA-N. The full InChI is InChI=1S/C22H29N5O7S/c1-15(28)35-18-11-19(21(30)25-8-2-7-24(9-10-25)13-20(23)29)26(12-18)22(31)34-14-16-3-5-17(6-4-16)27(32)33/h3-6,18-19H,2,7-14H2,1H3,(H2,23,29)/t18-,19-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(2-amino-2-oxoethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate?

(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(2-amino-2-oxoethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 507.57 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(2-amino-2-oxoethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139665065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).