benzyl N-[6-hydroxy-5-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate

C26H39N3O6 — CID 4605591

IUPACbenzyl N-[6-hydroxy-5-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate
SMILESC=CCC(CC(=O)N1CCCC1CO)C(=O)NC(CO)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C26H39N3O6/c1-2-9-21(16-24(32)29-15-8-13-23(29)18-31)25(33)28-22(17-30)12-6-7-14-27-26(34)35-19-20-10-4-3-5-11-20/h2-5,10-11,21-23,30-31H,1,6-9,12-19H2,(H,27,34)(H,28,33)
InChIKeyNMIIRZRZJBZIGC-UHFFFAOYSA-N
MW489.61 g/mol
LogP2.13
Rot. Bonds15

About benzyl N-[6-hydroxy-5-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate

benzyl N-[6-hydroxy-5-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate (PubChem CID 4605591) has the molecular formula C26H39N3O6 and a molecular weight of 489.61 g/mol. Its IUPAC name is benzyl N-[6-hydroxy-5-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-hydroxy-5-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate
PubChem CID4605591
Molecular FormulaC26H39N3O6
Molecular Weight489.61 g/mol
Exact Mass489.28
IUPAC Namebenzyl N-[6-hydroxy-5-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate
SMILESC=CCC(CC(=O)N1CCCC1CO)C(=O)NC(CO)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C26H39N3O6/c1-2-9-21(16-24(32)29-15-8-13-23(29)18-31)25(33)28-22(17-30)12-6-7-14-27-26(34)35-19-20-10-4-3-5-11-20/h2-5,10-11,21-23,30-31H,1,6-9,12-19H2,(H,27,34)(H,28,33)
InChIKeyNMIIRZRZJBZIGC-UHFFFAOYSA-N
XLogP2.13
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(5S)-6-hydroxy-5-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]hexyl]carbamate
CID 6606541
(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]pent-4-enamide
CID 6606266
benzyl N-[6-hydroxy-5-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate
CID 5064008
[(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2S)-2-benzylpent-4-enoate
CID 6606310
[(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 122408643
[(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate
CID 122409379
[(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate
CID 6606311
[(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate
CID 6607321
[2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] hept-6-enoate
CID 5163739
[(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate
CID 6606220
[1-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 4070849
[(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhept-6-enoate
CID 135739072

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-hydroxy-5-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate?
The IUPAC name of benzyl N-[6-hydroxy-5-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate (CID 4605591) is benzyl N-[6-hydroxy-5-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate.
What is the SMILES notation for benzyl N-[6-hydroxy-5-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate?
The canonical SMILES for benzyl N-[6-hydroxy-5-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate is C=CCC(CC(=O)N1CCCC1CO)C(=O)NC(CO)CCCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[6-hydroxy-5-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate?
The InChIKey is NMIIRZRZJBZIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O6/c1-2-9-21(16-24(32)29-15-8-13-23(29)18-31)25(33)28-22(17-30)12-6-7-14-27-26(34)35-19-20-10-4-3-5-11-20/h2-5,10-11,21-23,30-31H,1,6-9,12-19H2,(H,27,34)(H,28,33).
What are the key properties of benzyl N-[6-hydroxy-5-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate?
benzyl N-[6-hydroxy-5-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate has a molecular weight of 489.61 g/mol, XLogP of 2.13, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-hydroxy-5-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate is sourced from PubChem (CID 4605591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).