tert-butyl N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]carbamate

C47H63N7O6 — CID 170047213

About tert-butyl N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]carbamate

tert-butyl N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]carbamate (PubChem CID 170047213) has the molecular formula C47H63N7O6 and a molecular weight of 822.06 g/mol. Its IUPAC name is tert-butyl N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]carbamate
• PubChem CID: 170047213
• Molecular Formula: C47H63N7O6
• Molecular Weight: 822.06 g/mol
• Exact Mass: 821.48
• IUPAC Name: tert-butyl N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]carbamate
• SMILES: CCn1c(-c2cc(N3CCN(C)CC3)cnc2C(C)C)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C47H63N7O6/c1-10-53-40-14-13-31-24-35(40)37(42(53)36-25-33(27-48-41(36)29(2)3)52-18-16-51(9)17-19-52)26-47(7,8)28-59-44(57)38-12-11-15-54(50-38)43(56)39(49-45(58)60-46(4,5)6)22-30-20-32(31)23-34(55)21-30/h13-14,20-21,23-25,27,29,38-39,50,55H,10-12,15-19,22,26,28H2,1-9H3,(H,49,58)/t38-,39-/m0/s1
• InChIKey: PNPCPCHPLVBPMQ-YDAXCOIMSA-N
• XLogP: 7.03
• TPSA: 141.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.06
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]carbamate?

The IUPAC name of tert-butyl N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]carbamate (CID 170047213) is tert-butyl N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]carbamate?

The canonical SMILES for tert-butyl N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]carbamate is CCn1c(-c2cc(N3CCN(C)CC3)cnc2C(C)C)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of tert-butyl N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]carbamate?

The InChIKey is PNPCPCHPLVBPMQ-YDAXCOIMSA-N. The full InChI is InChI=1S/C47H63N7O6/c1-10-53-40-14-13-31-24-35(40)37(42(53)36-25-33(27-48-41(36)29(2)3)52-18-16-51(9)17-19-52)26-47(7,8)28-59-44(57)38-12-11-15-54(50-38)43(56)39(49-45(58)60-46(4,5)6)22-30-20-32(31)23-34(55)21-30/h13-14,20-21,23-25,27,29,38-39,50,55H,10-12,15-19,22,26,28H2,1-9H3,(H,49,58)/t38-,39-/m0/s1.

What are the key properties of tert-butyl N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]carbamate?

tert-butyl N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]carbamate has a molecular weight of 822.06 g/mol, XLogP of 7.03, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]carbamate is sourced from PubChem (CID 170047213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).