benzyl 4-[2-[[(2S,3S)-2-[[(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-3-methylpentanoyl]amino]ethyl]piperazine-1-carboperoxoate

C40H67N5O9 — CID 88613358

IUPACbenzyl 4-[2-[[(2S,3S)-2-[[(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-3-methylpentanoyl]amino]ethyl]piperazine-1-carboperoxoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)NCCN1CCN(C(=O)OOCc2ccccc2)CC1
InChIInChI=1S/C40H67N5O9/c1-8-28(4)33(37(49)41-19-20-44-21-23-45(24-22-44)39(51)54-52-26-30-17-13-10-14-18-30)43-36(48)32(27(2)3)35(47)34(46)31(25-29-15-11-9-12-16-29)42-38(50)53-40(5,6)7/h10,13-14,17-18,27-29,31-35,46-47H,8-9,11-12,15-16,19-26H2,1-7H3,(H,41,49)(H,42,50)(H,43,48)/t28-,31-,32+,33-,34+,35+/m0/s1
InChIKeyCSUMFJOGRPOTFY-UIWWKCOFSA-N
MW762.00 g/mol
LogP4.38
Rot. Bonds18

About benzyl 4-[2-[[(2S,3S)-2-[[(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-3-methylpentanoyl]amino]ethyl]piperazine-1-carboperoxoate

benzyl 4-[2-[[(2S,3S)-2-[[(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-3-methylpentanoyl]amino]ethyl]piperazine-1-carboperoxoate (PubChem CID 88613358) has the molecular formula C40H67N5O9 and a molecular weight of 762.00 g/mol. Its IUPAC name is benzyl 4-[2-[[(2S,3S)-2-[[(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-3-methylpentanoyl]amino]ethyl]piperazine-1-carboperoxoate.

Molecular Properties

Compound Namebenzyl 4-[2-[[(2S,3S)-2-[[(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-3-methylpentanoyl]amino]ethyl]piperazine-1-carboperoxoate
PubChem CID88613358
Molecular FormulaC40H67N5O9
Molecular Weight762.00 g/mol
Exact Mass761.49
IUPAC Namebenzyl 4-[2-[[(2S,3S)-2-[[(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-3-methylpentanoyl]amino]ethyl]piperazine-1-carboperoxoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)NCCN1CCN(C(=O)OOCc2ccccc2)CC1
InChIInChI=1S/C40H67N5O9/c1-8-28(4)33(37(49)41-19-20-44-21-23-45(24-22-44)39(51)54-52-26-30-17-13-10-14-18-30)43-36(48)32(27(2)3)35(47)34(46)31(25-29-15-11-9-12-16-29)42-38(50)53-40(5,6)7/h10,13-14,17-18,27-29,31-35,46-47H,8-9,11-12,15-16,19-26H2,1-7H3,(H,41,49)(H,42,50)(H,43,48)/t28-,31-,32+,33-,34+,35+/m0/s1
InChIKeyCSUMFJOGRPOTFY-UIWWKCOFSA-N
XLogP4.38
TPSA179.00 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500762.00
LogP ≤ 54.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze benzyl 4-[2-[[(2S,3S)-2-[[(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-3-methylpentanoyl]amino]ethyl]piperazine-1-carboperoxoate with MolForge

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Related Compounds

tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate
CID 70370900
tert-butyl N-[(2S,3R)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl]carbamate
CID 139674733
tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
tert-butyl N-[(2S,3S,5S)-3-hydroxy-6-methyl-1-phenyl-5-(2-piperidin-1-ylethylcarbamoyl)heptan-2-yl]carbamate
CID 10480081
tert-butyl N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10456779
benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate
CID 15708309
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate
CID 67447624
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]pentan-2-yl]carbamate
CID 55940216
benzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 123810124
benzyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 90070539
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
tert-butyl N-[(2S,3S,5R)-5-benzyl-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15708261

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[[(2S,3S)-2-[[(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-3-methylpentanoyl]amino]ethyl]piperazine-1-carboperoxoate?
The IUPAC name of benzyl 4-[2-[[(2S,3S)-2-[[(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-3-methylpentanoyl]amino]ethyl]piperazine-1-carboperoxoate (CID 88613358) is benzyl 4-[2-[[(2S,3S)-2-[[(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-3-methylpentanoyl]amino]ethyl]piperazine-1-carboperoxoate.
What is the SMILES notation for benzyl 4-[2-[[(2S,3S)-2-[[(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-3-methylpentanoyl]amino]ethyl]piperazine-1-carboperoxoate?
The canonical SMILES for benzyl 4-[2-[[(2S,3S)-2-[[(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-3-methylpentanoyl]amino]ethyl]piperazine-1-carboperoxoate is CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)NCCN1CCN(C(=O)OOCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[2-[[(2S,3S)-2-[[(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-3-methylpentanoyl]amino]ethyl]piperazine-1-carboperoxoate?
The InChIKey is CSUMFJOGRPOTFY-UIWWKCOFSA-N. The full InChI is InChI=1S/C40H67N5O9/c1-8-28(4)33(37(49)41-19-20-44-21-23-45(24-22-44)39(51)54-52-26-30-17-13-10-14-18-30)43-36(48)32(27(2)3)35(47)34(46)31(25-29-15-11-9-12-16-29)42-38(50)53-40(5,6)7/h10,13-14,17-18,27-29,31-35,46-47H,8-9,11-12,15-16,19-26H2,1-7H3,(H,41,49)(H,42,50)(H,43,48)/t28-,31-,32+,33-,34+,35+/m0/s1.
What are the key properties of benzyl 4-[2-[[(2S,3S)-2-[[(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-3-methylpentanoyl]amino]ethyl]piperazine-1-carboperoxoate?
benzyl 4-[2-[[(2S,3S)-2-[[(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-3-methylpentanoyl]amino]ethyl]piperazine-1-carboperoxoate has a molecular weight of 762.00 g/mol, XLogP of 4.38, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[[(2S,3S)-2-[[(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-3-methylpentanoyl]amino]ethyl]piperazine-1-carboperoxoate is sourced from PubChem (CID 88613358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).