tert-butyl N-[(2S)-1-[[(10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate

C34H43N5O8 — CID 71070824

About tert-butyl N-[(2S)-1-[[(10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 71070824) has the molecular formula C34H43N5O8 and a molecular weight of 649.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 71070824
• Molecular Formula: C34H43N5O8
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.31
• IUPAC Name: tert-butyl N-[(2S)-1-[[(10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate
• SMILES: COC1=C(C)C(=O)C2=C(C1=O)[C@H](CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)N1C(C2)C2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C
• InChI: InChI=1S/C34H43N5O8/c1-15-10-18-11-20-22(13-35)39-21(26(38(20)7)24(18)28(41)30(15)45-8)12-19-25(29(42)31(46-9)16(2)27(19)40)23(39)14-36-32(43)17(3)37-33(44)47-34(4,5)6/h10,17,20-23,26,41H,11-12,14H2,1-9H3,(H,36,43)(H,37,44)/t17-,20-,21?,22-,23-,26?/m0/s1
• InChIKey: WQJQNHKJMCXYTH-ZYQNRZGFSA-N
• XLogP: 2.35
• TPSA: 170.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate (CID 71070824) is tert-butyl N-[(2S)-1-[[(10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate is COC1=C(C)C(=O)C2=C(C1=O)[C@H](CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)N1C(C2)C2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is WQJQNHKJMCXYTH-ZYQNRZGFSA-N. The full InChI is InChI=1S/C34H43N5O8/c1-15-10-18-11-20-22(13-35)39-21(26(38(20)7)24(18)28(41)30(15)45-8)12-19-25(29(42)31(46-9)16(2)27(19)40)23(39)14-36-32(43)17(3)37-33(44)47-34(4,5)6/h10,17,20-23,26,41H,11-12,14H2,1-9H3,(H,36,43)(H,37,44)/t17-,20-,21?,22-,23-,26?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 649.75 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71070824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).