N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-4-methylsulfanylpentanamide

C55H61N7O10S — CID 129191124

About N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-4-methylsulfanylpentanamide

N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-4-methylsulfanylpentanamide (PubChem CID 129191124) has the molecular formula C55H61N7O10S and a molecular weight of 1012.20 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-4-methylsulfanylpentanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-4-methylsulfanylpentanamide
• PubChem CID: 129191124
• Molecular Formula: C55H61N7O10S
• Molecular Weight: 1012.20 g/mol
• Exact Mass: 1011.42
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-4-methylsulfanylpentanamide
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(C)(C)SC)c1)N[C@H](O)C1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C55H61N7O10S/c1-30(57-49(63)16-17-55(3,4)73-7)50(64)58-31(2)51(65)59-36-19-32(28-71-47-25-40-38(23-45(47)69-5)53(67)61-37(27-56-40)21-34-12-8-10-14-42(34)61)18-33(20-36)29-72-48-26-41-39(24-46(48)70-6)54(68)62-43-15-11-9-13-35(43)22-44(62)52(66)60-41/h8-15,18-20,23-26,30-31,37,44,52,56,60,66H,16-17,21-22,27-29H2,1-7H3,(H,57,63)(H,58,64)(H,59,65)/t30-,31-,37-,44?,52+/m0/s1
• InChIKey: WKSQASMJRXNQBL-YPZSKZEXSA-N
• XLogP: 7.04
• TPSA: 209.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1012.20
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-4-methylsulfanylpentanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-4-methylsulfanylpentanamide (CID 129191124) is N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-4-methylsulfanylpentanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-4-methylsulfanylpentanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-4-methylsulfanylpentanamide is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(C)(C)SC)c1)N[C@H](O)C1Cc3ccccc3N1C2=O.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-4-methylsulfanylpentanamide?

The InChIKey is WKSQASMJRXNQBL-YPZSKZEXSA-N. The full InChI is InChI=1S/C55H61N7O10S/c1-30(57-49(63)16-17-55(3,4)73-7)50(64)58-31(2)51(65)59-36-19-32(28-71-47-25-40-38(23-45(47)69-5)53(67)61-37(27-56-40)21-34-12-8-10-14-42(34)61)18-33(20-36)29-72-48-26-41-39(24-46(48)70-6)54(68)62-43-15-11-9-13-35(43)22-44(62)52(66)60-41/h8-15,18-20,23-26,30-31,37,44,52,56,60,66H,16-17,21-22,27-29H2,1-7H3,(H,57,63)(H,58,64)(H,59,65)/t30-,31-,37-,44?,52+/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-4-methylsulfanylpentanamide?

N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-4-methylsulfanylpentanamide has a molecular weight of 1012.20 g/mol, XLogP of 7.04, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-4-methylsulfanylpentanamide is sourced from PubChem (CID 129191124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).