tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

C44H61N5O9 — CID 10123403

IUPACtert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
SMILESCCCC(NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C44H61N5O9/c1-5-17-33(39(52)42(55)45-28-36(51)49-38(31-21-12-9-13-22-31)43(56)58-44(2,3)4)46-40(53)34-27-29-18-16-23-32(26-29)57-25-15-7-6-14-24-35(50)48-37(41(54)47-34)30-19-10-8-11-20-30/h9,12-13,16,18,21-23,26,30,33-34,37-38H,5-8,10-11,14-15,17,19-20,24-25,27-28H2,1-4H3,(H,45,55)(H,46,53)(H,47,54)(H,48,50)(H,49,51)/t33?,34-,37-,38-/m0/s1
InChIKeyUJDMVZNZVYSPDQ-HDRUWMPFSA-N
MW804.00 g/mol
LogP4.29
Rot. Bonds12

About tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (PubChem CID 10123403) has the molecular formula C44H61N5O9 and a molecular weight of 804.00 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
PubChem CID10123403
Molecular FormulaC44H61N5O9
Molecular Weight804.00 g/mol
Exact Mass803.45
IUPAC Nametert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
SMILESCCCC(NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C44H61N5O9/c1-5-17-33(39(52)42(55)45-28-36(51)49-38(31-21-12-9-13-22-31)43(56)58-44(2,3)4)46-40(53)34-27-29-18-16-23-32(26-29)57-25-15-7-6-14-24-35(50)48-37(41(54)47-34)30-19-10-8-11-20-30/h9,12-13,16,18,21-23,26,30,33-34,37-38H,5-8,10-11,14-15,17,19-20,24-25,27-28H2,1-4H3,(H,45,55)(H,46,53)(H,47,54)(H,48,50)(H,49,51)/t33?,34-,37-,38-/m0/s1
InChIKeyUJDMVZNZVYSPDQ-HDRUWMPFSA-N
XLogP4.29
TPSA198.10 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500804.00
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-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-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?
The IUPAC name of tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (CID 10123403) is tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is CCCC(NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)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-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?
The InChIKey is UJDMVZNZVYSPDQ-HDRUWMPFSA-N. The full InChI is InChI=1S/C44H61N5O9/c1-5-17-33(39(52)42(55)45-28-36(51)49-38(31-21-12-9-13-22-31)43(56)58-44(2,3)4)46-40(53)34-27-29-18-16-23-32(26-29)57-25-15-7-6-14-24-35(50)48-37(41(54)47-34)30-19-10-8-11-20-30/h9,12-13,16,18,21-23,26,30,33-34,37-38H,5-8,10-11,14-15,17,19-20,24-25,27-28H2,1-4H3,(H,45,55)(H,46,53)(H,47,54)(H,48,50)(H,49,51)/t33?,34-,37-,38-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?
tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate has a molecular weight of 804.00 g/mol, XLogP of 4.29, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 10123403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).