N-[2-[[2-[[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methyl-4-methylsulfinothioylpentanamide

C55H56N8O10S2 — CID 118967686

About N-[2-[[2-[[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methyl-4-methylsulfinothioylpentanamide

N-[2-[[2-[[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methyl-4-methylsulfinothioylpentanamide (PubChem CID 118967686) has the molecular formula C55H56N8O10S2 and a molecular weight of 1053.23 g/mol. Its IUPAC name is N-[2-[[2-[[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methyl-4-methylsulfinothioylpentanamide.

Molecular Properties

• Compound Name: N-[2-[[2-[[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methyl-4-methylsulfinothioylpentanamide
• PubChem CID: 118967686
• Molecular Formula: C55H56N8O10S2
• Molecular Weight: 1053.23 g/mol
• Exact Mass: 1052.36
• IUPAC Name: N-[2-[[2-[[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methyl-4-methylsulfinothioylpentanamide
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(C)(C)S(C)=S)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C55H56N8O10S2/c1-55(2,75(5)74)15-14-49(64)58-27-50(65)59-28-51(66)60-29-52(67)61-36-17-32(30-72-47-23-41-39(21-45(47)70-3)53(68)62-37(25-56-41)19-34-10-6-8-12-43(34)62)16-33(18-36)31-73-48-24-42-40(22-46(48)71-4)54(69)63-38(26-57-42)20-35-11-7-9-13-44(35)63/h6-13,16-18,21-26,37-38H,14-15,19-20,27-31H2,1-5H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)/t37-,38-,75?/m0/s1
• InChIKey: HQYFRDFKTDTREQ-QOWASXRRSA-N
• XLogP: 5.99
• TPSA: 218.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.23
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methyl-4-methylsulfinothioylpentanamide?

The IUPAC name of N-[2-[[2-[[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methyl-4-methylsulfinothioylpentanamide (CID 118967686) is N-[2-[[2-[[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methyl-4-methylsulfinothioylpentanamide.

What is the SMILES notation for N-[2-[[2-[[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methyl-4-methylsulfinothioylpentanamide?

The canonical SMILES for N-[2-[[2-[[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methyl-4-methylsulfinothioylpentanamide is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(C)(C)S(C)=S)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of N-[2-[[2-[[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methyl-4-methylsulfinothioylpentanamide?

The InChIKey is HQYFRDFKTDTREQ-QOWASXRRSA-N. The full InChI is InChI=1S/C55H56N8O10S2/c1-55(2,75(5)74)15-14-49(64)58-27-50(65)59-28-51(66)60-29-52(67)61-36-17-32(30-72-47-23-41-39(21-45(47)70-3)53(68)62-37(25-56-41)19-34-10-6-8-12-43(34)62)16-33(18-36)31-73-48-24-42-40(22-46(48)71-4)54(69)63-38(26-57-42)20-35-11-7-9-13-44(35)63/h6-13,16-18,21-26,37-38H,14-15,19-20,27-31H2,1-5H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)/t37-,38-,75?/m0/s1.

What are the key properties of N-[2-[[2-[[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methyl-4-methylsulfinothioylpentanamide?

N-[2-[[2-[[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methyl-4-methylsulfinothioylpentanamide has a molecular weight of 1053.23 g/mol, XLogP of 5.99, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methyl-4-methylsulfinothioylpentanamide is sourced from PubChem (CID 118967686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).