tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

C39H61N5O9 — CID 23644904

IUPACtert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
SMILESCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C39H61N5O9/c1-9-16-28(33(46)36(49)40-22-30(45)43-32(27-19-14-11-15-20-27)37(50)53-39(6,7)8)41-34(47)29(21-24(2)3)42-35(48)31(26-17-12-10-13-18-26)44-38(51)52-23-25(4)5/h11,14-15,19-20,24-26,28-29,31-32H,9-10,12-13,16-18,21-23H2,1-8H3,(H,40,49)(H,41,47)(H,42,48)(H,43,45)(H,44,51)/t28?,29-,31-,32-/m0/s1
InChIKeyPHHWHAUDBBQYMR-HQTXQMFDSA-N
MW743.94 g/mol
LogP4.02
Rot. Bonds19

About tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (PubChem CID 23644904) has the molecular formula C39H61N5O9 and a molecular weight of 743.94 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
PubChem CID23644904
Molecular FormulaC39H61N5O9
Molecular Weight743.94 g/mol
Exact Mass743.45
IUPAC Nametert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
SMILESCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C39H61N5O9/c1-9-16-28(33(46)36(49)40-22-30(45)43-32(27-19-14-11-15-20-27)37(50)53-39(6,7)8)41-34(47)29(21-24(2)3)42-35(48)31(26-17-12-10-13-18-26)44-38(51)52-23-25(4)5/h11,14-15,19-20,24-26,28-29,31-32H,9-10,12-13,16-18,21-23H2,1-8H3,(H,40,49)(H,41,47)(H,42,48)(H,43,45)(H,44,51)/t28?,29-,31-,32-/m0/s1
InChIKeyPHHWHAUDBBQYMR-HQTXQMFDSA-N
XLogP4.02
TPSA198.10 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.94
LogP ≤ 54.02
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-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]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-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?
The IUPAC name of tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (CID 23644904) is tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)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-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?
The InChIKey is PHHWHAUDBBQYMR-HQTXQMFDSA-N. The full InChI is InChI=1S/C39H61N5O9/c1-9-16-28(33(46)36(49)40-22-30(45)43-32(27-19-14-11-15-20-27)37(50)53-39(6,7)8)41-34(47)29(21-24(2)3)42-35(48)31(26-17-12-10-13-18-26)44-38(51)52-23-25(4)5/h11,14-15,19-20,24-26,28-29,31-32H,9-10,12-13,16-18,21-23H2,1-8H3,(H,40,49)(H,41,47)(H,42,48)(H,43,45)(H,44,51)/t28?,29-,31-,32-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?
tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate has a molecular weight of 743.94 g/mol, XLogP of 4.02, 19 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-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 23644904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).