benzyl N-[2-[2-hydroxyethyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl]amino]ethyl]carbamate

C31H46N4O7 — CID 122450517

IUPACbenzyl N-[2-[2-hydroxyethyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(CN(CCO)CCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H46N4O7/c1-31(2,3)42-29(38)32-17-11-10-16-27(34-30(39)41-24-26-14-8-5-9-15-26)22-35(20-21-36)19-18-33-28(37)40-23-25-12-6-4-7-13-25/h4-9,12-15,27,36H,10-11,16-24H2,1-3H3,(H,32,38)(H,33,37)(H,34,39)
InChIKeyRHKZJNXPGAMTMP-UHFFFAOYSA-N
MW586.73 g/mol
LogP4.20
Rot. Bonds17

About benzyl N-[2-[2-hydroxyethyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl]amino]ethyl]carbamate

benzyl N-[2-[2-hydroxyethyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl]amino]ethyl]carbamate (PubChem CID 122450517) has the molecular formula C31H46N4O7 and a molecular weight of 586.73 g/mol. Its IUPAC name is benzyl N-[2-[2-hydroxyethyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl]amino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2-hydroxyethyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl]amino]ethyl]carbamate
PubChem CID122450517
Molecular FormulaC31H46N4O7
Molecular Weight586.73 g/mol
Exact Mass586.34
IUPAC Namebenzyl N-[2-[2-hydroxyethyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(CN(CCO)CCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H46N4O7/c1-31(2,3)42-29(38)32-17-11-10-16-27(34-30(39)41-24-26-14-8-5-9-15-26)22-35(20-21-36)19-18-33-28(37)40-23-25-12-6-4-7-13-25/h4-9,12-15,27,36H,10-11,16-24H2,1-3H3,(H,32,38)(H,33,37)(H,34,39)
InChIKeyRHKZJNXPGAMTMP-UHFFFAOYSA-N
XLogP4.20
TPSA138.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.73
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[2-[2-hydroxyethyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl]amino]ethyl]carbamate with MolForge

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Related Compounds

benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane
CID 144943449
benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 165473241
(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
benzyl N-[(2S)-1-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 135063763
benzyl N-[(2S)-1-[2-hydroxyethyl(propyl)amino]hexan-2-yl]carbamate
CID 59693746
benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 130376705
benzyl 4-[2-acetamidoethyl-[2-acetamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]butanoate
CID 161017499
benzyl N-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 158091966
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate
CID 135204248
benzyl N-[2-[bis(2-hydroxyethyl)amino]ethyl]carbamate
CID 23510764

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-hydroxyethyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl]amino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[2-hydroxyethyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl]amino]ethyl]carbamate (CID 122450517) is benzyl N-[2-[2-hydroxyethyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl]amino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[2-hydroxyethyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl]amino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[2-hydroxyethyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCCCC(CN(CCO)CCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[2-hydroxyethyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl]amino]ethyl]carbamate?
The InChIKey is RHKZJNXPGAMTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O7/c1-31(2,3)42-29(38)32-17-11-10-16-27(34-30(39)41-24-26-14-8-5-9-15-26)22-35(20-21-36)19-18-33-28(37)40-23-25-12-6-4-7-13-25/h4-9,12-15,27,36H,10-11,16-24H2,1-3H3,(H,32,38)(H,33,37)(H,34,39).
What are the key properties of benzyl N-[2-[2-hydroxyethyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl]amino]ethyl]carbamate?
benzyl N-[2-[2-hydroxyethyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl]amino]ethyl]carbamate has a molecular weight of 586.73 g/mol, XLogP of 4.20, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-hydroxyethyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl]amino]ethyl]carbamate is sourced from PubChem (CID 122450517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).