tert-butyl-[3-[[2-[[(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),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]oxyacetyl]amino]propyl]carbamic acid

C31H35N5O8 — CID 57374136

About tert-butyl-[3-[[2-[[(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),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]oxyacetyl]amino]propyl]carbamic acid

tert-butyl-[3-[[2-[[(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),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]oxyacetyl]amino]propyl]carbamic acid (PubChem CID 57374136) has the molecular formula C31H35N5O8 and a molecular weight of 605.65 g/mol. Its IUPAC name is tert-butyl-[3-[[2-[[(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),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]oxyacetyl]amino]propyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[3-[[2-[[(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),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]oxyacetyl]amino]propyl]carbamic acid
• PubChem CID: 57374136
• Molecular Formula: C31H35N5O8
• Molecular Weight: 605.65 g/mol
• Exact Mass: 605.25
• IUPAC Name: tert-butyl-[3-[[2-[[(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),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]oxyacetyl]amino]propyl]carbamic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C=NOCC(=O)NCCCN(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C31H35N5O8/c1-5-31(42)22-13-24-26-20(15-35(24)27(38)21(22)16-43-28(31)39)19(18-9-6-7-10-23(18)34-26)14-33-44-17-25(37)32-11-8-12-36(29(40)41)30(2,3)4/h6-7,9-10,13-14,42H,5,8,11-12,15-17H2,1-4H3,(H,32,37)(H,40,41)/t31-/m0/s1
• InChIKey: YEWZRSPSLZJRNS-HKBQPEDESA-N
• XLogP: 2.71
• TPSA: 172.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.65
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[[2-[[(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),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]oxyacetyl]amino]propyl]carbamic acid?

The IUPAC name of tert-butyl-[3-[[2-[[(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),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]oxyacetyl]amino]propyl]carbamic acid (CID 57374136) is tert-butyl-[3-[[2-[[(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),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]oxyacetyl]amino]propyl]carbamic acid.

What is the SMILES notation for tert-butyl-[3-[[2-[[(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),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]oxyacetyl]amino]propyl]carbamic acid?

The canonical SMILES for tert-butyl-[3-[[2-[[(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),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]oxyacetyl]amino]propyl]carbamic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C=NOCC(=O)NCCCN(C(=O)O)C(C)(C)C.

What is the InChIKey of tert-butyl-[3-[[2-[[(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),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]oxyacetyl]amino]propyl]carbamic acid?

The InChIKey is YEWZRSPSLZJRNS-HKBQPEDESA-N. The full InChI is InChI=1S/C31H35N5O8/c1-5-31(42)22-13-24-26-20(15-35(24)27(38)21(22)16-43-28(31)39)19(18-9-6-7-10-23(18)34-26)14-33-44-17-25(37)32-11-8-12-36(29(40)41)30(2,3)4/h6-7,9-10,13-14,42H,5,8,11-12,15-17H2,1-4H3,(H,32,37)(H,40,41)/t31-/m0/s1.

What are the key properties of tert-butyl-[3-[[2-[[(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),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]oxyacetyl]amino]propyl]carbamic acid?

tert-butyl-[3-[[2-[[(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),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]oxyacetyl]amino]propyl]carbamic acid has a molecular weight of 605.65 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[[2-[[(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),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]oxyacetyl]amino]propyl]carbamic acid is sourced from PubChem (CID 57374136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).