tert-butyl N-(2-aminoacetyl)-N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]carbamate

C27H28N4O7 — CID 174451609

About tert-butyl N-(2-aminoacetyl)-N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]carbamate

tert-butyl N-(2-aminoacetyl)-N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]carbamate (PubChem CID 174451609) has the molecular formula C27H28N4O7 and a molecular weight of 520.54 g/mol. Its IUPAC name is tert-butyl N-(2-aminoacetyl)-N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(2-aminoacetyl)-N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]carbamate
• PubChem CID: 174451609
• Molecular Formula: C27H28N4O7
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.20
• IUPAC Name: tert-butyl N-(2-aminoacetyl)-N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N(C(=O)CN)C(=O)OC(C)(C)C)cccc3nc2-1
• InChI: InChI=1S/C27H28N4O7/c1-5-27(36)17-10-20-22-14(12-30(20)23(33)16(17)13-37-24(27)34)9-15-18(29-22)7-6-8-19(15)31(21(32)11-28)25(35)38-26(2,3)4/h6-10,36H,5,11-13,28H2,1-4H3/t27-/m0/s1
• InChIKey: CGPFZYJJBFIAOJ-MHZLTWQESA-N
• XLogP: 2.31
• TPSA: 154.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoacetyl)-N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]carbamate?

The IUPAC name of tert-butyl N-(2-aminoacetyl)-N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]carbamate (CID 174451609) is tert-butyl N-(2-aminoacetyl)-N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]carbamate.

What is the SMILES notation for tert-butyl N-(2-aminoacetyl)-N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]carbamate?

The canonical SMILES for tert-butyl N-(2-aminoacetyl)-N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N(C(=O)CN)C(=O)OC(C)(C)C)cccc3nc2-1.

What is the InChIKey of tert-butyl N-(2-aminoacetyl)-N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]carbamate?

The InChIKey is CGPFZYJJBFIAOJ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28N4O7/c1-5-27(36)17-10-20-22-14(12-30(20)23(33)16(17)13-37-24(27)34)9-15-18(29-22)7-6-8-19(15)31(21(32)11-28)25(35)38-26(2,3)4/h6-10,36H,5,11-13,28H2,1-4H3/t27-/m0/s1.

What are the key properties of tert-butyl N-(2-aminoacetyl)-N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]carbamate?

tert-butyl N-(2-aminoacetyl)-N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]carbamate has a molecular weight of 520.54 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-aminoacetyl)-N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]carbamate is sourced from PubChem (CID 174451609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).