hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C30H49N3O5 — CID 44550606

IUPAChexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H49N3O5/c1-5-6-7-11-22-37-28(35)26(32-29(36)38-30(2,3)4)14-15-27(34)31-19-16-24-17-20-33(21-18-24)23-25-12-9-8-10-13-25/h8-10,12-13,24,26H,5-7,11,14-23H2,1-4H3,(H,31,34)(H,32,36)/t26-/m0/s1
InChIKeyMZBCWMLDVRAXQY-SANMLTNESA-N
MW531.74 g/mol
LogP5.20
Rot. Bonds15

About hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 44550606) has the molecular formula C30H49N3O5 and a molecular weight of 531.74 g/mol. Its IUPAC name is hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Namehexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID44550606
Molecular FormulaC30H49N3O5
Molecular Weight531.74 g/mol
Exact Mass531.37
IUPAC Namehexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H49N3O5/c1-5-6-7-11-22-37-28(35)26(32-29(36)38-30(2,3)4)14-15-27(34)31-19-16-24-17-20-33(21-18-24)23-25-12-9-8-10-13-25/h8-10,12-13,24,26H,5-7,11,14-23H2,1-4H3,(H,31,34)(H,32,36)/t26-/m0/s1
InChIKeyMZBCWMLDVRAXQY-SANMLTNESA-N
XLogP5.20
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 137632867
(S)-hexyl 2-(benzyloxycarbonylamino)-5-(2-(1-benzylpiperidin-4-yl)ethylamino)-5-oxopentanoate
CID 44550607
(S)-hexyl 2-benzamido-5-(2-(1-benzylpiperidin-4-yl)ethylamino)-5-oxopentanoate
CID 44550725
ethyl (2S)-2-benzamido-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate
CID 137654741
ethyl (2R)-2-benzamido-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate
CID 137635381
hexyl (2R)-2-benzamido-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate
CID 137652394
ethyl (4R)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 137658210
tert-butyl 2-[(3S,6S,8Z,11R)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate
CID 44201746
tert-butyl 2-[(3R,6R,8Z,11S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate
CID 44201973
tert-butyl 2-[(3S,6R,8Z,11S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate
CID 44201974
(3S,6S,8E,12S)-12-Amino-N-(2-hydroxyethyl)-3-methyl-5,13-dioxo-N-(phenylmethyl)-1-oxa-4-azacyclotridec-8-ene-6-acetamide
CID 25109984
1-O-[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] 4-O-tert-butyl (2S)-2-prop-2-enylbutanedioate
CID 44201533

Frequently Asked Questions

What is the IUPAC name of hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 44550606) is hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is MZBCWMLDVRAXQY-SANMLTNESA-N. The full InChI is InChI=1S/C30H49N3O5/c1-5-6-7-11-22-37-28(35)26(32-29(36)38-30(2,3)4)14-15-27(34)31-19-16-24-17-20-33(21-18-24)23-25-12-9-8-10-13-25/h8-10,12-13,24,26H,5-7,11,14-23H2,1-4H3,(H,31,34)(H,32,36)/t26-/m0/s1.
What are the key properties of hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 531.74 g/mol, XLogP of 5.20, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2S)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 44550606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).