tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

C45H61N5O11 — CID 59907070

About tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (PubChem CID 59907070) has the molecular formula C45H61N5O11 and a molecular weight of 848.01 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
• PubChem CID: 59907070
• Molecular Formula: C45H61N5O11
• Molecular Weight: 848.01 g/mol
• Exact Mass: 847.44
• IUPAC Name: tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cc(OC)cc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C45H61N5O11/c1-6-14-34(40(53)42(55)46-26-37(52)49-39(30-17-11-8-12-18-30)44(57)61-45(2,3)4)47-41(54)35-25-33-27-50(35)43(56)38(29-15-9-7-10-16-29)48-36(51)23-28-21-31(58-5)24-32(22-28)59-19-13-20-60-33/h8,11-12,17-18,21-22,24,29,33-35,38-39H,6-7,9-10,13-16,19-20,23,25-27H2,1-5H3,(H,46,55)(H,47,54)(H,48,51)(H,49,52)/t33-,34?,35+,38+,39+/m1/s1
• InChIKey: WPWNHECOCVYESX-BBPMZOQFSA-N
• XLogP: 3.24
• TPSA: 207.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.01
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

The IUPAC name of tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (CID 59907070) is tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.

What is the SMILES notation for tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

The canonical SMILES for tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cc(OC)cc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

The InChIKey is WPWNHECOCVYESX-BBPMZOQFSA-N. The full InChI is InChI=1S/C45H61N5O11/c1-6-14-34(40(53)42(55)46-26-37(52)49-39(30-17-11-8-12-18-30)44(57)61-45(2,3)4)47-41(54)35-25-33-27-50(35)43(56)38(29-15-9-7-10-16-29)48-36(51)23-28-21-31(58-5)24-32(22-28)59-19-13-20-60-33/h8,11-12,17-18,21-22,24,29,33-35,38-39H,6-7,9-10,13-16,19-20,23,25-27H2,1-5H3,(H,46,55)(H,47,54)(H,48,51)(H,49,52)/t33-,34?,35+,38+,39+/m1/s1.

What are the key properties of tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate has a molecular weight of 848.01 g/mol, XLogP of 3.24, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 59907070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).