benzyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

C42H59N5O9 — CID 23644905

IUPACbenzyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]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)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C42H59N5O9/c1-7-17-31(44-37(50)32(24-27(2)3)45-38(51)34(29-20-13-9-14-21-29)47-41(54)56-42(4,5)6)36(49)39(52)43-25-33(48)46-35(30-22-15-10-16-23-30)40(53)55-26-28-18-11-8-12-19-28/h8,10-12,15-16,18-19,22-23,27,29,31-32,34-35H,7,9,13-14,17,20-21,24-26H2,1-6H3,(H,43,52)(H,44,50)(H,45,51)(H,46,48)(H,47,54)/t31?,32-,34-,35-/m0/s1
InChIKeyGVJGDZVRCYUEOP-WTAXSVPBSA-N
MW777.96 g/mol
LogP4.56
Rot. Bonds19

About benzyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

benzyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (PubChem CID 23644905) has the molecular formula C42H59N5O9 and a molecular weight of 777.96 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
PubChem CID23644905
Molecular FormulaC42H59N5O9
Molecular Weight777.96 g/mol
Exact Mass777.43
IUPAC Namebenzyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]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)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C42H59N5O9/c1-7-17-31(44-37(50)32(24-27(2)3)45-38(51)34(29-20-13-9-14-21-29)47-41(54)56-42(4,5)6)36(49)39(52)43-25-33(48)46-35(30-22-15-10-16-23-30)40(53)55-26-28-18-11-8-12-19-28/h8,10-12,15-16,18-19,22-23,27,29,31-32,34-35H,7,9,13-14,17,20-21,24-26H2,1-6H3,(H,43,52)(H,44,50)(H,45,51)(H,46,48)(H,47,54)/t31?,32-,34-,35-/m0/s1
InChIKeyGVJGDZVRCYUEOP-WTAXSVPBSA-N
XLogP4.56
TPSA198.10 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500777.96
LogP ≤ 54.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?
The IUPAC name of benzyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (CID 23644905) is benzyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.
What is the SMILES notation for benzyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?
The canonical SMILES for benzyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]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)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?
The InChIKey is GVJGDZVRCYUEOP-WTAXSVPBSA-N. The full InChI is InChI=1S/C42H59N5O9/c1-7-17-31(44-37(50)32(24-27(2)3)45-38(51)34(29-20-13-9-14-21-29)47-41(54)56-42(4,5)6)36(49)39(52)43-25-33(48)46-35(30-22-15-10-16-23-30)40(53)55-26-28-18-11-8-12-19-28/h8,10-12,15-16,18-19,22-23,27,29,31-32,34-35H,7,9,13-14,17,20-21,24-26H2,1-6H3,(H,43,52)(H,44,50)(H,45,51)(H,46,48)(H,47,54)/t31?,32-,34-,35-/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?
benzyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate has a molecular weight of 777.96 g/mol, XLogP of 4.56, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 23644905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).