(3S)-N-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl]-N-propyl-3-sulfanylpentanamide

C38H45N7O4S — CID 126691369

About (3S)-N-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl]-N-propyl-3-sulfanylpentanamide

(3S)-N-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl]-N-propyl-3-sulfanylpentanamide (PubChem CID 126691369) has the molecular formula C38H45N7O4S and a molecular weight of 695.89 g/mol. Its IUPAC name is (3S)-N-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl]-N-propyl-3-sulfanylpentanamide.

Molecular Properties

• Compound Name: (3S)-N-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl]-N-propyl-3-sulfanylpentanamide
• PubChem CID: 126691369
• Molecular Formula: C38H45N7O4S
• Molecular Weight: 695.89 g/mol
• Exact Mass: 695.33
• IUPAC Name: (3S)-N-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl]-N-propyl-3-sulfanylpentanamide
• SMILES: CCCN(Cc1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(CN(C(=O)CNC=O)[C@@H](C)CC)nc54)cc2-3)[nH]1)C(=O)C[C@@H](S)CC
• InChI: InChI=1S/C38H45N7O4S/c1-5-12-44(36(47)15-27(50)7-3)19-34-40-17-32(42-34)25-8-10-28-26(13-25)21-49-33-16-29-24(14-30(28)33)9-11-31-38(29)43-35(41-31)20-45(23(4)6-2)37(48)18-39-22-46/h8-11,13-14,16-17,22-23,27,50H,5-7,12,15,18-21H2,1-4H3,(H,39,46)(H,40,42)(H,41,43)/t23-,27-/m0/s1
• InChIKey: XZMSDLUIZCZLSJ-HOFKKMOUSA-N
• XLogP: 6.38
• TPSA: 136.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.89
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl]-N-propyl-3-sulfanylpentanamide?

The IUPAC name of (3S)-N-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl]-N-propyl-3-sulfanylpentanamide (CID 126691369) is (3S)-N-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl]-N-propyl-3-sulfanylpentanamide.

What is the SMILES notation for (3S)-N-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl]-N-propyl-3-sulfanylpentanamide?

The canonical SMILES for (3S)-N-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl]-N-propyl-3-sulfanylpentanamide is CCCN(Cc1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(CN(C(=O)CNC=O)[C@@H](C)CC)nc54)cc2-3)[nH]1)C(=O)C[C@@H](S)CC.

What is the InChIKey of (3S)-N-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl]-N-propyl-3-sulfanylpentanamide?

The InChIKey is XZMSDLUIZCZLSJ-HOFKKMOUSA-N. The full InChI is InChI=1S/C38H45N7O4S/c1-5-12-44(36(47)15-27(50)7-3)19-34-40-17-32(42-34)25-8-10-28-26(13-25)21-49-33-16-29-24(14-30(28)33)9-11-31-38(29)43-35(41-31)20-45(23(4)6-2)37(48)18-39-22-46/h8-11,13-14,16-17,22-23,27,50H,5-7,12,15,18-21H2,1-4H3,(H,39,46)(H,40,42)(H,41,43)/t23-,27-/m0/s1.

What are the key properties of (3S)-N-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl]-N-propyl-3-sulfanylpentanamide?

(3S)-N-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl]-N-propyl-3-sulfanylpentanamide has a molecular weight of 695.89 g/mol, XLogP of 6.38, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl]-N-propyl-3-sulfanylpentanamide is sourced from PubChem (CID 126691369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).