(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;bis(yttrium)

C66H78N6O9S2Y2-2 — CID 162288636

About (2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;bis(yttrium)

(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;bis(yttrium) (PubChem CID 162288636) has the molecular formula C66H78N6O9S2Y2-2 and a molecular weight of 1341.33 g/mol. Its IUPAC name is (2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;bis(yttrium).

Molecular Properties

• Compound Name: (2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;bis(yttrium)
• PubChem CID: 162288636
• Molecular Formula: C66H78N6O9S2Y2-2
• Molecular Weight: 1341.33 g/mol
• Exact Mass: 1340.34
• IUPAC Name: (2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;bis(yttrium)
• SMILES: CCC(=O)CCC(C)SSC(C)(C)CCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1)C(C)C.[Y].[Y]
• InChI: InChI=1S/C66H78N6O9S2.2Y/c1-12-50(73)22-21-42(6)82-83-66(7,8)24-23-61(75)68-62(39(2)3)57(74)26-41(5)63(76)67-47-28-43(37-80-58-33-55-51(25-40(58)4)64(77)71-48(35-69(55)9)30-45-17-13-15-19-53(45)71)27-44(29-47)38-81-60-34-56-52(32-59(60)79-11)65(78)72-49(36-70(56)10)31-46-18-14-16-20-54(46)72;;/h13-20,25,27-29,32-36,39,41-42,48-49,62H,12,21-24,26,30-31,37-38H2,1-11H3,(H,67,76)(H,68,75);;/q-2;;/t41-,42?,48+,49+,62+;;/m1../s1
• InChIKey: PKLXEMHVUPDYFL-OFUCOWSRSA-N
• XLogP: 12.29
• TPSA: 167.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1341.33
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;bis(yttrium)?

The IUPAC name of (2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;bis(yttrium) (CID 162288636) is (2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;bis(yttrium).

What is the SMILES notation for (2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;bis(yttrium)?

The canonical SMILES for (2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;bis(yttrium) is CCC(=O)CCC(C)SSC(C)(C)CCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1)C(C)C.[Y].[Y].

What is the InChIKey of (2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;bis(yttrium)?

The InChIKey is PKLXEMHVUPDYFL-OFUCOWSRSA-N. The full InChI is InChI=1S/C66H78N6O9S2.2Y/c1-12-50(73)22-21-42(6)82-83-66(7,8)24-23-61(75)68-62(39(2)3)57(74)26-41(5)63(76)67-47-28-43(37-80-58-33-55-51(25-40(58)4)64(77)71-48(35-69(55)9)30-45-17-13-15-19-53(45)71)27-44(29-47)38-81-60-34-56-52(32-59(60)79-11)65(78)72-49(36-70(56)10)31-46-18-14-16-20-54(46)72;;/h13-20,25,27-29,32-36,39,41-42,48-49,62H,12,21-24,26,30-31,37-38H2,1-11H3,(H,67,76)(H,68,75);;/q-2;;/t41-,42?,48+,49+,62+;;/m1../s1.

What are the key properties of (2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;bis(yttrium)?

(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;bis(yttrium) has a molecular weight of 1341.33 g/mol, XLogP of 12.29, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;bis(yttrium) is sourced from PubChem (CID 162288636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).