(3S)-3-[4-(1-benzyl-1,2,4-triazol-3-yl)-4-oxobutyl]-5-methyl-N-[[4-[[3-[[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-1,2,4-triazol-1-yl]methyl]phenyl]methyl]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxamide

C44H43N11O5S2 — CID 167005077

About (3S)-3-[4-(1-benzyl-1,2,4-triazol-3-yl)-4-oxobutyl]-5-methyl-N-[[4-[[3-[[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-1,2,4-triazol-1-yl]methyl]phenyl]methyl]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxamide

(3S)-3-[4-(1-benzyl-1,2,4-triazol-3-yl)-4-oxobutyl]-5-methyl-N-[[4-[[3-[[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-1,2,4-triazol-1-yl]methyl]phenyl]methyl]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxamide (PubChem CID 167005077) has the molecular formula C44H43N11O5S2 and a molecular weight of 870.03 g/mol. Its IUPAC name is (3S)-3-[4-(1-benzyl-1,2,4-triazol-3-yl)-4-oxobutyl]-5-methyl-N-[[4-[[3-[[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-1,2,4-triazol-1-yl]methyl]phenyl]methyl]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxamide.

Molecular Properties

• Compound Name: (3S)-3-[4-(1-benzyl-1,2,4-triazol-3-yl)-4-oxobutyl]-5-methyl-N-[[4-[[3-[[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-1,2,4-triazol-1-yl]methyl]phenyl]methyl]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxamide
• PubChem CID: 167005077
• Molecular Formula: C44H43N11O5S2
• Molecular Weight: 870.03 g/mol
• Exact Mass: 869.29
• IUPAC Name: (3S)-3-[4-(1-benzyl-1,2,4-triazol-3-yl)-4-oxobutyl]-5-methyl-N-[[4-[[3-[[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-1,2,4-triazol-1-yl]methyl]phenyl]methyl]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxamide
• SMILES: CN1C(=S)[C@@H](CCCC(=O)c2ncn(Cc3ccccc3)n2)COc2ccc(C(=O)NCc3ccc(Cn4cnc(C(=O)N[C@H]5COc6cccnc6N(C)C5=S)n4)cc3)cc21
• InChI: InChI=1S/C44H43N11O5S2/c1-52-34-20-31(17-18-36(34)59-24-32(43(52)61)10-6-11-35(56)38-47-26-54(50-38)22-29-8-4-3-5-9-29)41(57)46-21-28-13-15-30(16-14-28)23-55-27-48-39(51-55)42(58)49-33-25-60-37-12-7-19-45-40(37)53(2)44(33)62/h3-5,7-9,12-20,26-27,32-33H,6,10-11,21-25H2,1-2H3,(H,46,57)(H,49,58)/t32-,33-/m0/s1
• InChIKey: WWIBTJHOOHHMGT-LQJZCPKCSA-N
• XLogP: 5.07
• TPSA: 174.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.03
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(1-benzyl-1,2,4-triazol-3-yl)-4-oxobutyl]-5-methyl-N-[[4-[[3-[[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-1,2,4-triazol-1-yl]methyl]phenyl]methyl]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxamide?

The IUPAC name of (3S)-3-[4-(1-benzyl-1,2,4-triazol-3-yl)-4-oxobutyl]-5-methyl-N-[[4-[[3-[[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-1,2,4-triazol-1-yl]methyl]phenyl]methyl]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxamide (CID 167005077) is (3S)-3-[4-(1-benzyl-1,2,4-triazol-3-yl)-4-oxobutyl]-5-methyl-N-[[4-[[3-[[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-1,2,4-triazol-1-yl]methyl]phenyl]methyl]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxamide.

What is the SMILES notation for (3S)-3-[4-(1-benzyl-1,2,4-triazol-3-yl)-4-oxobutyl]-5-methyl-N-[[4-[[3-[[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-1,2,4-triazol-1-yl]methyl]phenyl]methyl]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxamide?

The canonical SMILES for (3S)-3-[4-(1-benzyl-1,2,4-triazol-3-yl)-4-oxobutyl]-5-methyl-N-[[4-[[3-[[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-1,2,4-triazol-1-yl]methyl]phenyl]methyl]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxamide is CN1C(=S)[C@@H](CCCC(=O)c2ncn(Cc3ccccc3)n2)COc2ccc(C(=O)NCc3ccc(Cn4cnc(C(=O)N[C@H]5COc6cccnc6N(C)C5=S)n4)cc3)cc21.

What is the InChIKey of (3S)-3-[4-(1-benzyl-1,2,4-triazol-3-yl)-4-oxobutyl]-5-methyl-N-[[4-[[3-[[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-1,2,4-triazol-1-yl]methyl]phenyl]methyl]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxamide?

The InChIKey is WWIBTJHOOHHMGT-LQJZCPKCSA-N. The full InChI is InChI=1S/C44H43N11O5S2/c1-52-34-20-31(17-18-36(34)59-24-32(43(52)61)10-6-11-35(56)38-47-26-54(50-38)22-29-8-4-3-5-9-29)41(57)46-21-28-13-15-30(16-14-28)23-55-27-48-39(51-55)42(58)49-33-25-60-37-12-7-19-45-40(37)53(2)44(33)62/h3-5,7-9,12-20,26-27,32-33H,6,10-11,21-25H2,1-2H3,(H,46,57)(H,49,58)/t32-,33-/m0/s1.

What are the key properties of (3S)-3-[4-(1-benzyl-1,2,4-triazol-3-yl)-4-oxobutyl]-5-methyl-N-[[4-[[3-[[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-1,2,4-triazol-1-yl]methyl]phenyl]methyl]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxamide?

(3S)-3-[4-(1-benzyl-1,2,4-triazol-3-yl)-4-oxobutyl]-5-methyl-N-[[4-[[3-[[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-1,2,4-triazol-1-yl]methyl]phenyl]methyl]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxamide has a molecular weight of 870.03 g/mol, XLogP of 5.07, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-(1-benzyl-1,2,4-triazol-3-yl)-4-oxobutyl]-5-methyl-N-[[4-[[3-[[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-1,2,4-triazol-1-yl]methyl]phenyl]methyl]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxamide is sourced from PubChem (CID 167005077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).