benzyl 1-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-2,2-dimethylcyclopropane-1-carboxylate

C38H56N6O7 — CID 139566689

IUPACbenzyl 1-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CCN(C)C2(C(=O)OCc3ccccc3)CC2(C)C)cc1
InChIInChI=1S/C38H56N6O7/c1-25(2)30(43-35(49)51-36(3,4)5)32(46)42-29(15-12-21-40-34(39)48)31(45)41-28-18-16-26(17-19-28)20-22-44(8)38(24-37(38,6)7)33(47)50-23-27-13-10-9-11-14-27/h9-11,13-14,16-19,25,29-30H,12,15,20-24H2,1-8H3,(H,41,45)(H,42,46)(H,43,49)(H3,39,40,48)/t29-,30-,38?/m0/s1
InChIKeyVIVUTDSLSIGPCN-GUFWCXGZSA-N
MW708.90 g/mol
LogP4.49
Rot. Bonds17

About benzyl 1-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-2,2-dimethylcyclopropane-1-carboxylate

benzyl 1-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 139566689) has the molecular formula C38H56N6O7 and a molecular weight of 708.90 g/mol. Its IUPAC name is benzyl 1-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID139566689
Molecular FormulaC38H56N6O7
Molecular Weight708.90 g/mol
Exact Mass708.42
IUPAC Namebenzyl 1-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CCN(C)C2(C(=O)OCc3ccccc3)CC2(C)C)cc1
InChIInChI=1S/C38H56N6O7/c1-25(2)30(43-35(49)51-36(3,4)5)32(46)42-29(15-12-21-40-34(39)48)31(45)41-28-18-16-26(17-19-28)20-22-44(8)38(24-37(38,6)7)33(47)50-23-27-13-10-9-11-14-27/h9-11,13-14,16-19,25,29-30H,12,15,20-24H2,1-8H3,(H,41,45)(H,42,46)(H,43,49)(H3,39,40,48)/t29-,30-,38?/m0/s1
InChIKeyVIVUTDSLSIGPCN-GUFWCXGZSA-N
XLogP4.49
TPSA181.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.90
LogP ≤ 54.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 1-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Related Compounds

(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid
CID 145301861
butyl (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate
CID 118476046
benzyl 2-[2-[4-[[2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate
CID 123802560
(4-propylphenyl)carbamoyl 5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 90805918
methyl N-[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142737013
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate
CID 163368952
tert-butyl N-[2-[[4-[[(2R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 166778912
1-O-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl] 2-O-methyl 6-phenylmethoxyindole-1,2-dicarboxylate
CID 138706364
[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126571314
[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 126713811
benzyl 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 166868770
[4-[[(2R)-2-[[(2R)-2-[2-(2-aminoethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 155582236

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of benzyl 1-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-2,2-dimethylcyclopropane-1-carboxylate (CID 139566689) is benzyl 1-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for benzyl 1-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for benzyl 1-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-2,2-dimethylcyclopropane-1-carboxylate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CCN(C)C2(C(=O)OCc3ccccc3)CC2(C)C)cc1.
What is the InChIKey of benzyl 1-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is VIVUTDSLSIGPCN-GUFWCXGZSA-N. The full InChI is InChI=1S/C38H56N6O7/c1-25(2)30(43-35(49)51-36(3,4)5)32(46)42-29(15-12-21-40-34(39)48)31(45)41-28-18-16-26(17-19-28)20-22-44(8)38(24-37(38,6)7)33(47)50-23-27-13-10-9-11-14-27/h9-11,13-14,16-19,25,29-30H,12,15,20-24H2,1-8H3,(H,41,45)(H,42,46)(H,43,49)(H3,39,40,48)/t29-,30-,38?/m0/s1.
What are the key properties of benzyl 1-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-2,2-dimethylcyclopropane-1-carboxylate?
benzyl 1-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 708.90 g/mol, XLogP of 4.49, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 139566689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).