benzyl N-[6-hydroxy-5-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate

C24H37N3O6 — CID 5064008

IUPACbenzyl N-[6-hydroxy-5-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate
SMILESC=CCC(CC(=O)NC(C)CO)C(=O)NC(CO)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C24H37N3O6/c1-3-9-20(14-22(30)26-18(2)15-28)23(31)27-21(16-29)12-7-8-13-25-24(32)33-17-19-10-5-4-6-11-19/h3-6,10-11,18,20-21,28-29H,1,7-9,12-17H2,2H3,(H,25,32)(H,26,30)(H,27,31)
InChIKeyDVNUPXHXKCFVEP-UHFFFAOYSA-N
MW463.58 g/mol
LogP1.64
Rot. Bonds16

About benzyl N-[6-hydroxy-5-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate

benzyl N-[6-hydroxy-5-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate (PubChem CID 5064008) has the molecular formula C24H37N3O6 and a molecular weight of 463.58 g/mol. Its IUPAC name is benzyl N-[6-hydroxy-5-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-hydroxy-5-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate
PubChem CID5064008
Molecular FormulaC24H37N3O6
Molecular Weight463.58 g/mol
Exact Mass463.27
IUPAC Namebenzyl N-[6-hydroxy-5-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate
SMILESC=CCC(CC(=O)NC(C)CO)C(=O)NC(CO)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C24H37N3O6/c1-3-9-20(14-22(30)26-18(2)15-28)23(31)27-21(16-29)12-7-8-13-25-24(32)33-17-19-10-5-4-6-11-19/h3-6,10-11,18,20-21,28-29H,1,7-9,12-17H2,2H3,(H,25,32)(H,26,30)(H,27,31)
InChIKeyDVNUPXHXKCFVEP-UHFFFAOYSA-N
XLogP1.64
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.64
H-Bond Donors ≤ 55
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

[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] pent-4-enoate
CID 6605639
[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] (2R)-2-benzylhex-5-enoate
CID 6605870
benzyl N-[6-hydroxy-5-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate
CID 4605591
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 3267661
benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate
CID 78896816
N'-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-N-(1-hydroxypropan-2-yl)-2-prop-2-enylbutanediamide
CID 5086452
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
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhept-6-enoate
CID 3262799
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate
CID 5014976
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate
CID 4191994
[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hex-5-enoate
CID 6605593
[2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-6-(phenylmethoxycarbonylamino)hexyl] hept-6-enoate
CID 4128004

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-hydroxy-5-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate?
The IUPAC name of benzyl N-[6-hydroxy-5-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate (CID 5064008) is benzyl N-[6-hydroxy-5-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate.
What is the SMILES notation for benzyl N-[6-hydroxy-5-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate?
The canonical SMILES for benzyl N-[6-hydroxy-5-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate is C=CCC(CC(=O)NC(C)CO)C(=O)NC(CO)CCCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[6-hydroxy-5-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate?
The InChIKey is DVNUPXHXKCFVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O6/c1-3-9-20(14-22(30)26-18(2)15-28)23(31)27-21(16-29)12-7-8-13-25-24(32)33-17-19-10-5-4-6-11-19/h3-6,10-11,18,20-21,28-29H,1,7-9,12-17H2,2H3,(H,25,32)(H,26,30)(H,27,31).
What are the key properties of benzyl N-[6-hydroxy-5-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate?
benzyl N-[6-hydroxy-5-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate has a molecular weight of 463.58 g/mol, XLogP of 1.64, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-hydroxy-5-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate is sourced from PubChem (CID 5064008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).