tert-butyl (2S)-2-cyclohexa-2,4-dien-1-yl-2-[[2-[[3-[[(16S)-13-cyclohexyl-14-oxo-2,10-dioxa-12,15-diazapentacyclo[13.5.3.23,6.09,11.018,22]pentacosa-1(21),3(25),4,6(24),18(22),19-hexaene-16-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetate

C48H61N5O9 — CID 142091075

IUPACtert-butyl (2S)-2-cyclohexa-2,4-dien-1-yl-2-[[2-[[3-[[(16S)-13-cyclohexyl-14-oxo-2,10-dioxa-12,15-diazapentacyclo[13.5.3.23,6.09,11.018,22]pentacosa-1(21),3(25),4,6(24),18(22),19-hexaene-16-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetate
SMILESCCCC(NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)C(C1CCCCC1)NC1OC1CCc1ccc(cc1)O3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)C1C=CC=CC1
InChIInChI=1S/C48H61N5O9/c1-5-12-36(42(55)44(57)49-27-39(54)51-41(31-15-10-7-11-16-31)47(59)62-48(2,3)4)50-43(56)37-26-32-20-23-35-25-33(32)28-53(37)46(58)40(30-13-8-6-9-14-30)52-45-38(61-45)24-19-29-17-21-34(60-35)22-18-29/h7,10-11,15,17-18,20-23,25,30-31,36-38,40-41,45,52H,5-6,8-9,12-14,16,19,24,26-28H2,1-4H3,(H,49,57)(H,50,56)(H,51,54)/t31?,36?,37-,38?,40?,41-,45?/m0/s1
InChIKeyLPPIYVADODKDDI-RJOGQCQASA-N
MW852.04 g/mol
LogP4.87
Rot. Bonds12

About tert-butyl (2S)-2-cyclohexa-2,4-dien-1-yl-2-[[2-[[3-[[(16S)-13-cyclohexyl-14-oxo-2,10-dioxa-12,15-diazapentacyclo[13.5.3.23,6.09,11.018,22]pentacosa-1(21),3(25),4,6(24),18(22),19-hexaene-16-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetate

tert-butyl (2S)-2-cyclohexa-2,4-dien-1-yl-2-[[2-[[3-[[(16S)-13-cyclohexyl-14-oxo-2,10-dioxa-12,15-diazapentacyclo[13.5.3.23,6.09,11.018,22]pentacosa-1(21),3(25),4,6(24),18(22),19-hexaene-16-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetate (PubChem CID 142091075) has the molecular formula C48H61N5O9 and a molecular weight of 852.04 g/mol. Its IUPAC name is tert-butyl (2S)-2-cyclohexa-2,4-dien-1-yl-2-[[2-[[3-[[(16S)-13-cyclohexyl-14-oxo-2,10-dioxa-12,15-diazapentacyclo[13.5.3.23,6.09,11.018,22]pentacosa-1(21),3(25),4,6(24),18(22),19-hexaene-16-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-cyclohexa-2,4-dien-1-yl-2-[[2-[[3-[[(16S)-13-cyclohexyl-14-oxo-2,10-dioxa-12,15-diazapentacyclo[13.5.3.23,6.09,11.018,22]pentacosa-1(21),3(25),4,6(24),18(22),19-hexaene-16-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetate
PubChem CID142091075
Molecular FormulaC48H61N5O9
Molecular Weight852.04 g/mol
Exact Mass851.45
IUPAC Nametert-butyl (2S)-2-cyclohexa-2,4-dien-1-yl-2-[[2-[[3-[[(16S)-13-cyclohexyl-14-oxo-2,10-dioxa-12,15-diazapentacyclo[13.5.3.23,6.09,11.018,22]pentacosa-1(21),3(25),4,6(24),18(22),19-hexaene-16-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetate
SMILESCCCC(NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)C(C1CCCCC1)NC1OC1CCc1ccc(cc1)O3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)C1C=CC=CC1
InChIInChI=1S/C48H61N5O9/c1-5-12-36(42(55)44(57)49-27-39(54)51-41(31-15-10-7-11-16-31)47(59)62-48(2,3)4)50-43(56)37-26-32-20-23-35-25-33(32)28-53(37)46(58)40(30-13-8-6-9-14-30)52-45-38(61-45)24-19-29-17-21-34(60-35)22-18-29/h7,10-11,15,17-18,20-23,25,30-31,36-38,40-41,45,52H,5-6,8-9,12-14,16,19,24,26-28H2,1-4H3,(H,49,57)(H,50,56)(H,51,54)/t31?,36?,37-,38?,40?,41-,45?/m0/s1
InChIKeyLPPIYVADODKDDI-RJOGQCQASA-N
XLogP4.87
TPSA184.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500852.04
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-cyclohexa-2,4-dien-1-yl-2-[[2-[[3-[[(16S)-13-cyclohexyl-14-oxo-2,10-dioxa-12,15-diazapentacyclo[13.5.3.23,6.09,11.018,22]pentacosa-1(21),3(25),4,6(24),18(22),19-hexaene-16-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-cyclohexa-2,4-dien-1-yl-2-[[2-[[3-[[(16S)-13-cyclohexyl-14-oxo-2,10-dioxa-12,15-diazapentacyclo[13.5.3.23,6.09,11.018,22]pentacosa-1(21),3(25),4,6(24),18(22),19-hexaene-16-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetate?
The IUPAC name of tert-butyl (2S)-2-cyclohexa-2,4-dien-1-yl-2-[[2-[[3-[[(16S)-13-cyclohexyl-14-oxo-2,10-dioxa-12,15-diazapentacyclo[13.5.3.23,6.09,11.018,22]pentacosa-1(21),3(25),4,6(24),18(22),19-hexaene-16-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetate (CID 142091075) is tert-butyl (2S)-2-cyclohexa-2,4-dien-1-yl-2-[[2-[[3-[[(16S)-13-cyclohexyl-14-oxo-2,10-dioxa-12,15-diazapentacyclo[13.5.3.23,6.09,11.018,22]pentacosa-1(21),3(25),4,6(24),18(22),19-hexaene-16-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetate.
What is the SMILES notation for tert-butyl (2S)-2-cyclohexa-2,4-dien-1-yl-2-[[2-[[3-[[(16S)-13-cyclohexyl-14-oxo-2,10-dioxa-12,15-diazapentacyclo[13.5.3.23,6.09,11.018,22]pentacosa-1(21),3(25),4,6(24),18(22),19-hexaene-16-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetate?
The canonical SMILES for tert-butyl (2S)-2-cyclohexa-2,4-dien-1-yl-2-[[2-[[3-[[(16S)-13-cyclohexyl-14-oxo-2,10-dioxa-12,15-diazapentacyclo[13.5.3.23,6.09,11.018,22]pentacosa-1(21),3(25),4,6(24),18(22),19-hexaene-16-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetate is CCCC(NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)C(C1CCCCC1)NC1OC1CCc1ccc(cc1)O3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)C1C=CC=CC1.
What is the InChIKey of tert-butyl (2S)-2-cyclohexa-2,4-dien-1-yl-2-[[2-[[3-[[(16S)-13-cyclohexyl-14-oxo-2,10-dioxa-12,15-diazapentacyclo[13.5.3.23,6.09,11.018,22]pentacosa-1(21),3(25),4,6(24),18(22),19-hexaene-16-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetate?
The InChIKey is LPPIYVADODKDDI-RJOGQCQASA-N. The full InChI is InChI=1S/C48H61N5O9/c1-5-12-36(42(55)44(57)49-27-39(54)51-41(31-15-10-7-11-16-31)47(59)62-48(2,3)4)50-43(56)37-26-32-20-23-35-25-33(32)28-53(37)46(58)40(30-13-8-6-9-14-30)52-45-38(61-45)24-19-29-17-21-34(60-35)22-18-29/h7,10-11,15,17-18,20-23,25,30-31,36-38,40-41,45,52H,5-6,8-9,12-14,16,19,24,26-28H2,1-4H3,(H,49,57)(H,50,56)(H,51,54)/t31?,36?,37-,38?,40?,41-,45?/m0/s1.
What are the key properties of tert-butyl (2S)-2-cyclohexa-2,4-dien-1-yl-2-[[2-[[3-[[(16S)-13-cyclohexyl-14-oxo-2,10-dioxa-12,15-diazapentacyclo[13.5.3.23,6.09,11.018,22]pentacosa-1(21),3(25),4,6(24),18(22),19-hexaene-16-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetate?
tert-butyl (2S)-2-cyclohexa-2,4-dien-1-yl-2-[[2-[[3-[[(16S)-13-cyclohexyl-14-oxo-2,10-dioxa-12,15-diazapentacyclo[13.5.3.23,6.09,11.018,22]pentacosa-1(21),3(25),4,6(24),18(22),19-hexaene-16-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetate has a molecular weight of 852.04 g/mol, XLogP of 4.87, 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-cyclohexa-2,4-dien-1-yl-2-[[2-[[3-[[(16S)-13-cyclohexyl-14-oxo-2,10-dioxa-12,15-diazapentacyclo[13.5.3.23,6.09,11.018,22]pentacosa-1(21),3(25),4,6(24),18(22),19-hexaene-16-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 142091075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).