tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-5,5-dimethyl-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

C46H63N5O10 — CID 11578743

IUPACtert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-5,5-dimethyl-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
SMILESCCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C46H63N5O10/c1-7-15-34(40(54)42(56)47-27-37(53)50-39(31-19-12-9-13-20-31)44(58)61-45(2,3)4)48-41(55)35-26-33-28-51(35)43(57)38(30-17-10-8-11-18-30)49-36(52)25-29-16-14-21-32(24-29)59-23-22-46(5,6)60-33/h9,12-14,16,19-21,24,30,33-35,38-39H,7-8,10-11,15,17-18,22-23,25-28H2,1-6H3,(H,47,56)(H,48,55)(H,49,52)(H,50,53)/t33-,34?,35+,38+,39+/m1/s1
InChIKeyAXWMDGHQDHNMNA-BBPMZOQFSA-N
MW846.03 g/mol
LogP4.01
Rot. Bonds12

About tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-5,5-dimethyl-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-5,5-dimethyl-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 11578743) has the molecular formula C46H63N5O10 and a molecular weight of 846.03 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-5,5-dimethyl-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 Nametert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-5,5-dimethyl-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 CID11578743
Molecular FormulaC46H63N5O10
Molecular Weight846.03 g/mol
Exact Mass845.46
IUPAC Nametert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-5,5-dimethyl-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
SMILESCCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C46H63N5O10/c1-7-15-34(40(54)42(56)47-27-37(53)50-39(31-19-12-9-13-20-31)44(58)61-45(2,3)4)48-41(55)35-26-33-28-51(35)43(57)38(30-17-10-8-11-18-30)49-36(52)25-29-16-14-21-32(24-29)59-23-22-46(5,6)60-33/h9,12-14,16,19-21,24,30,33-35,38-39H,7-8,10-11,15,17-18,22-23,25-28H2,1-6H3,(H,47,56)(H,48,55)(H,49,52)(H,50,53)/t33-,34?,35+,38+,39+/m1/s1
InChIKeyAXWMDGHQDHNMNA-BBPMZOQFSA-N
XLogP4.01
TPSA198.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500846.03
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-5,5-dimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-5,5-dimethyl-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-5,5-dimethyl-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 11578743) is tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-5,5-dimethyl-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-5,5-dimethyl-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-5,5-dimethyl-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)Cc1cccc(c1)OCCC(C)(C)O2)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-5,5-dimethyl-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 AXWMDGHQDHNMNA-BBPMZOQFSA-N. The full InChI is InChI=1S/C46H63N5O10/c1-7-15-34(40(54)42(56)47-27-37(53)50-39(31-19-12-9-13-20-31)44(58)61-45(2,3)4)48-41(55)35-26-33-28-51(35)43(57)38(30-17-10-8-11-18-30)49-36(52)25-29-16-14-21-32(24-29)59-23-22-46(5,6)60-33/h9,12-14,16,19-21,24,30,33-35,38-39H,7-8,10-11,15,17-18,22-23,25-28H2,1-6H3,(H,47,56)(H,48,55)(H,49,52)(H,50,53)/t33-,34?,35+,38+,39+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-5,5-dimethyl-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-5,5-dimethyl-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 846.03 g/mol, XLogP of 4.01, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-5,5-dimethyl-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 11578743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).