tert-butyl 4-[[(8S,11S,14S)-11-[3-(2,2-dimethylpropanoylamino)propyl]-5,17-dihydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]piperidine-1-carboxylate

C43H62N6O10 — CID 86601685

About tert-butyl 4-[[(8S,11S,14S)-11-[3-(2,2-dimethylpropanoylamino)propyl]-5,17-dihydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[(8S,11S,14S)-11-[3-(2,2-dimethylpropanoylamino)propyl]-5,17-dihydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 86601685) has the molecular formula C43H62N6O10 and a molecular weight of 823.00 g/mol. Its IUPAC name is tert-butyl 4-[[(8S,11S,14S)-11-[3-(2,2-dimethylpropanoylamino)propyl]-5,17-dihydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(8S,11S,14S)-11-[3-(2,2-dimethylpropanoylamino)propyl]-5,17-dihydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 86601685
• Molecular Formula: C43H62N6O10
• Molecular Weight: 823.00 g/mol
• Exact Mass: 822.45
• IUPAC Name: tert-butyl 4-[[(8S,11S,14S)-11-[3-(2,2-dimethylpropanoylamino)propyl]-5,17-dihydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)[C@H](CCCNC(=O)C(C)(C)C)NC1=O
• InChI: InChI=1S/C43H62N6O10/c1-41(2,3)38(55)44-18-10-11-30-35(52)47-31(36(53)45-29-16-19-49(20-17-29)40(57)59-43(7,8)9)23-27-21-25(12-14-33(27)50)26-13-15-34(51)28(22-26)24-32(37(54)46-30)48-39(56)58-42(4,5)6/h12-15,21-22,29-32,50-51H,10-11,16-20,23-24H2,1-9H3,(H,44,55)(H,45,53)(H,46,54)(H,47,52)(H,48,56)/t30-,31-,32-/m0/s1
• InChIKey: MDGUPNZPAXFLKH-CPCREDONSA-N
• XLogP: 4.18
• TPSA: 224.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.00
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(8S,11S,14S)-11-[3-(2,2-dimethylpropanoylamino)propyl]-5,17-dihydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[(8S,11S,14S)-11-[3-(2,2-dimethylpropanoylamino)propyl]-5,17-dihydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]piperidine-1-carboxylate (CID 86601685) is tert-butyl 4-[[(8S,11S,14S)-11-[3-(2,2-dimethylpropanoylamino)propyl]-5,17-dihydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[(8S,11S,14S)-11-[3-(2,2-dimethylpropanoylamino)propyl]-5,17-dihydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[(8S,11S,14S)-11-[3-(2,2-dimethylpropanoylamino)propyl]-5,17-dihydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)[C@H](CCCNC(=O)C(C)(C)C)NC1=O.

What is the InChIKey of tert-butyl 4-[[(8S,11S,14S)-11-[3-(2,2-dimethylpropanoylamino)propyl]-5,17-dihydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is MDGUPNZPAXFLKH-CPCREDONSA-N. The full InChI is InChI=1S/C43H62N6O10/c1-41(2,3)38(55)44-18-10-11-30-35(52)47-31(36(53)45-29-16-19-49(20-17-29)40(57)59-43(7,8)9)23-27-21-25(12-14-33(27)50)26-13-15-34(51)28(22-26)24-32(37(54)46-30)48-39(56)58-42(4,5)6/h12-15,21-22,29-32,50-51H,10-11,16-20,23-24H2,1-9H3,(H,44,55)(H,45,53)(H,46,54)(H,47,52)(H,48,56)/t30-,31-,32-/m0/s1.

What are the key properties of tert-butyl 4-[[(8S,11S,14S)-11-[3-(2,2-dimethylpropanoylamino)propyl]-5,17-dihydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[(8S,11S,14S)-11-[3-(2,2-dimethylpropanoylamino)propyl]-5,17-dihydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 823.00 g/mol, XLogP of 4.18, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(8S,11S,14S)-11-[3-(2,2-dimethylpropanoylamino)propyl]-5,17-dihydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 86601685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).