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

C44H59N5O10 — CID 11549604

IUPACtert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C44H59N5O10/c1-5-14-33(39(52)41(54)45-26-36(51)48-38(30-18-10-7-11-19-30)43(56)59-44(2,3)4)46-40(53)34-25-32-27-49(34)42(55)37(29-16-8-6-9-17-29)47-35(50)24-28-15-12-20-31(23-28)57-21-13-22-58-32/h7,10-12,15,18-20,23,29,32-34,37-38H,5-6,8-9,13-14,16-17,21-22,24-27H2,1-4H3,(H,45,54)(H,46,53)(H,47,50)(H,48,51)/t32-,33?,34+,37+,38+/m1/s1
InChIKeyKJJKIDWSYKGDGR-UYEJHXQVSA-N
MW817.98 g/mol
LogP3.23
Rot. Bonds12

About tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-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 11549604) has the molecular formula C44H59N5O10 and a molecular weight of 817.98 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-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 CID11549604
Molecular FormulaC44H59N5O10
Molecular Weight817.98 g/mol
Exact Mass817.43
IUPAC Nametert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C44H59N5O10/c1-5-14-33(39(52)41(54)45-26-36(51)48-38(30-18-10-7-11-19-30)43(56)59-44(2,3)4)46-40(53)34-25-32-27-49(34)42(55)37(29-16-8-6-9-17-29)47-35(50)24-28-15-12-20-31(23-28)57-21-13-22-58-32/h7,10-12,15,18-20,23,29,32-34,37-38H,5-6,8-9,13-14,16-17,21-22,24-27H2,1-4H3,(H,45,54)(H,46,53)(H,47,50)(H,48,51)/t32-,33?,34+,37+,38+/m1/s1
InChIKeyKJJKIDWSYKGDGR-UYEJHXQVSA-N
XLogP3.23
TPSA198.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500817.98
LogP ≤ 53.23
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-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-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-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 11549604) is tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-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-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)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-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 KJJKIDWSYKGDGR-UYEJHXQVSA-N. The full InChI is InChI=1S/C44H59N5O10/c1-5-14-33(39(52)41(54)45-26-36(51)48-38(30-18-10-7-11-19-30)43(56)59-44(2,3)4)46-40(53)34-25-32-27-49(34)42(55)37(29-16-8-6-9-17-29)47-35(50)24-28-15-12-20-31(23-28)57-21-13-22-58-32/h7,10-12,15,18-20,23,29,32-34,37-38H,5-6,8-9,13-14,16-17,21-22,24-27H2,1-4H3,(H,45,54)(H,46,53)(H,47,50)(H,48,51)/t32-,33?,34+,37+,38+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-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 817.98 g/mol, XLogP of 3.23, 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-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 11549604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).