tert-butyl (2S)-2-[[2-[[3-[[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

C45H61N5O9 — CID 11535163

IUPACtert-butyl (2S)-2-[[2-[[3-[[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
SMILESCCCC(NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C45H61N5O9/c1-5-16-34(40(53)42(55)46-27-37(52)49-39(30-19-12-9-13-20-30)44(57)59-45(2,3)4)47-41(54)35-26-31-22-23-33-25-32(31)28-50(35)43(56)38(29-17-10-8-11-18-29)48-36(51)21-14-6-7-15-24-58-33/h9,12-13,19-20,22-23,25,29,34-35,38-39H,5-8,10-11,14-18,21,24,26-28H2,1-4H3,(H,46,55)(H,47,54)(H,48,51)(H,49,52)/t34?,35-,38-,39-/m0/s1
InChIKeyZZNCWOOXUQLXBS-KPUIEATDSA-N
MW816.01 g/mol
LogP4.52
Rot. Bonds12

About tert-butyl (2S)-2-[[2-[[3-[[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

tert-butyl (2S)-2-[[2-[[3-[[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (PubChem CID 11535163) has the molecular formula C45H61N5O9 and a molecular weight of 816.01 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[[3-[[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[[3-[[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
PubChem CID11535163
Molecular FormulaC45H61N5O9
Molecular Weight816.01 g/mol
Exact Mass815.45
IUPAC Nametert-butyl (2S)-2-[[2-[[3-[[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
SMILESCCCC(NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C45H61N5O9/c1-5-16-34(40(53)42(55)46-27-37(52)49-39(30-19-12-9-13-20-30)44(57)59-45(2,3)4)47-41(54)35-26-31-22-23-33-25-32(31)28-50(35)43(56)38(29-17-10-8-11-18-29)48-36(51)21-14-6-7-15-24-58-33/h9,12-13,19-20,22-23,25,29,34-35,38-39H,5-8,10-11,14-18,21,24,26-28H2,1-4H3,(H,46,55)(H,47,54)(H,48,51)(H,49,52)/t34?,35-,38-,39-/m0/s1
InChIKeyZZNCWOOXUQLXBS-KPUIEATDSA-N
XLogP4.52
TPSA189.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500816.01
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[2-[[3-[[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[[3-[[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?
The IUPAC name of tert-butyl (2S)-2-[[2-[[3-[[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (CID 11535163) is tert-butyl (2S)-2-[[2-[[3-[[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[[3-[[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[[3-[[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is CCCC(NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)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-[[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?
The InChIKey is ZZNCWOOXUQLXBS-KPUIEATDSA-N. The full InChI is InChI=1S/C45H61N5O9/c1-5-16-34(40(53)42(55)46-27-37(52)49-39(30-19-12-9-13-20-30)44(57)59-45(2,3)4)47-41(54)35-26-31-22-23-33-25-32(31)28-50(35)43(56)38(29-17-10-8-11-18-29)48-36(51)21-14-6-7-15-24-58-33/h9,12-13,19-20,22-23,25,29,34-35,38-39H,5-8,10-11,14-18,21,24,26-28H2,1-4H3,(H,46,55)(H,47,54)(H,48,51)(H,49,52)/t34?,35-,38-,39-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[[3-[[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?
tert-butyl (2S)-2-[[2-[[3-[[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate has a molecular weight of 816.01 g/mol, XLogP of 4.52, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[[3-[[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 11535163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).