benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate

C40H63N5O10 — CID 10557144

IUPACbenzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](CCC(=O)OC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C40H63N5O10/c1-25(2)22-31(36(49)42-30(18-20-33(41)46)38(51)53-24-27-14-10-8-11-15-27)44-37(50)32(23-26(3)4)43-35(48)29(45-39(52)55-40(5,6)7)19-21-34(47)54-28-16-12-9-13-17-28/h8,10-11,14-15,25-26,28-32H,9,12-13,16-24H2,1-7H3,(H2,41,46)(H,42,49)(H,43,48)(H,44,50)(H,45,52)/t29-,30-,31-,32-/m0/s1
InChIKeyKITDKLAJXXOBDO-YDPTYEFTSA-N
MW773.97 g/mol
LogP4.09
Rot. Bonds21

About benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate

benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate (PubChem CID 10557144) has the molecular formula C40H63N5O10 and a molecular weight of 773.97 g/mol. Its IUPAC name is benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate
PubChem CID10557144
Molecular FormulaC40H63N5O10
Molecular Weight773.97 g/mol
Exact Mass773.46
IUPAC Namebenzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](CCC(=O)OC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C40H63N5O10/c1-25(2)22-31(36(49)42-30(18-20-33(41)46)38(51)53-24-27-14-10-8-11-15-27)44-37(50)32(23-26(3)4)43-35(48)29(45-39(52)55-40(5,6)7)19-21-34(47)54-28-16-12-9-13-17-28/h8,10-11,14-15,25-26,28-32H,9,12-13,16-24H2,1-7H3,(H2,41,46)(H,42,49)(H,43,48)(H,44,50)(H,45,52)/t29-,30-,31-,32-/m0/s1
InChIKeyKITDKLAJXXOBDO-YDPTYEFTSA-N
XLogP4.09
TPSA221.32 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500773.97
LogP ≤ 54.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]-4-methylpentanoate
CID 15940120
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 132545282
cyclohexyl (4S)-4-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate
CID 10349654
5-O-cyclohexyl 1-O-[(4-methylphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51340780
1-O-benzyl 5-O-cyclohexyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate
CID 42624902
benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 129388330
tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315906
benzyl (2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]hexanoyl]amino]-5-amino-5-oxopentanoyl]amino]hexanoate
CID 10630115
5-O-cyclopentyl 1-O-[(4-nitrosophenyl)methyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 163861936
methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315859
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate
CID 142060041
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate?
The IUPAC name of benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate (CID 10557144) is benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate?
The canonical SMILES for benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate is CC(C)C[C@H](NC(=O)[C@H](CCC(=O)OC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate?
The InChIKey is KITDKLAJXXOBDO-YDPTYEFTSA-N. The full InChI is InChI=1S/C40H63N5O10/c1-25(2)22-31(36(49)42-30(18-20-33(41)46)38(51)53-24-27-14-10-8-11-15-27)44-37(50)32(23-26(3)4)43-35(48)29(45-39(52)55-40(5,6)7)19-21-34(47)54-28-16-12-9-13-17-28/h8,10-11,14-15,25-26,28-32H,9,12-13,16-24H2,1-7H3,(H2,41,46)(H,42,49)(H,43,48)(H,44,50)(H,45,52)/t29-,30-,31-,32-/m0/s1.
What are the key properties of benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate?
benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate has a molecular weight of 773.97 g/mol, XLogP of 4.09, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 10557144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).