tert-butyl 4-[2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]ethyl]piperazine-1-carboxylate

C33H39N5O8 — CID 165141103

About tert-butyl 4-[2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]ethyl]piperazine-1-carboxylate (PubChem CID 165141103) has the molecular formula C33H39N5O8 and a molecular weight of 633.70 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]ethyl]piperazine-1-carboxylate
• PubChem CID: 165141103
• Molecular Formula: C33H39N5O8
• Molecular Weight: 633.70 g/mol
• Exact Mass: 633.28
• IUPAC Name: tert-butyl 4-[2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]ethyl]piperazine-1-carboxylate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNCCN1CCN(C(=O)OC(C)(C)C)CC1)OCO3
• InChI: InChI=1S/C33H39N5O8/c1-5-33(42)23-13-25-28-21(16-38(25)29(39)22(23)17-43-30(33)40)20(19-12-26-27(45-18-44-26)14-24(19)35-28)15-34-6-7-36-8-10-37(11-9-36)31(41)46-32(2,3)4/h12-14,34,42H,5-11,15-18H2,1-4H3/t33-/m0/s1
• InChIKey: OBCVIDFGMBXNHU-XIFFEERXSA-N
• XLogP: 2.45
• TPSA: 144.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.70
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]ethyl]piperazine-1-carboxylate (CID 165141103) is tert-butyl 4-[2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]ethyl]piperazine-1-carboxylate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNCCN1CCN(C(=O)OC(C)(C)C)CC1)OCO3.

What is the InChIKey of tert-butyl 4-[2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]ethyl]piperazine-1-carboxylate?

The InChIKey is OBCVIDFGMBXNHU-XIFFEERXSA-N. The full InChI is InChI=1S/C33H39N5O8/c1-5-33(42)23-13-25-28-21(16-38(25)29(39)22(23)17-43-30(33)40)20(19-12-26-27(45-18-44-26)14-24(19)35-28)15-34-6-7-36-8-10-37(11-9-36)31(41)46-32(2,3)4/h12-14,34,42H,5-11,15-18H2,1-4H3/t33-/m0/s1.

What are the key properties of tert-butyl 4-[2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]ethyl]piperazine-1-carboxylate has a molecular weight of 633.70 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 165141103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).