benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate

C25H35N3O5S — CID 140616780

IUPACbenzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate
SMILESCN(Cc1cccs1)C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H35N3O5S/c1-25(2,3)33-24(31)27-21(22(29)28(4)17-20-13-10-16-34-20)14-8-9-15-26-23(30)32-18-19-11-6-5-7-12-19/h5-7,10-13,16,21H,8-9,14-15,17-18H2,1-4H3,(H,26,30)(H,27,31)/t21-/m0/s1
InChIKeyBDJZEWGHJKBUPP-NRFANRHFSA-N
MW489.64 g/mol
LogP4.70
Rot. Bonds11

About benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate

benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate (PubChem CID 140616780) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate
PubChem CID140616780
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Namebenzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate
SMILESCN(Cc1cccs1)C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H35N3O5S/c1-25(2,3)33-24(31)27-21(22(29)28(4)17-20-13-10-16-34-20)14-8-9-15-26-23(30)32-18-19-11-6-5-7-12-19/h5-7,10-13,16,21H,8-9,14-15,17-18H2,1-4H3,(H,26,30)(H,27,31)/t21-/m0/s1
InChIKeyBDJZEWGHJKBUPP-NRFANRHFSA-N
XLogP4.70
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.70
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

benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[2-thiophen-2-ylethyl(thiophen-2-ylmethyl)amino]hexyl]carbamate
CID 123407482
benzyl N-[6-[bis(thiophen-3-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 146235954
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophene-2-carbonyl(thiophen-2-ylmethyl)amino]hexyl]carbamate
CID 123204677
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 67706548
[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2,2-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxymethyl]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 122215981
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
benzyl N-[(5S)-6-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 118309917
[(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 118113494
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid
CID 166903633

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate (CID 140616780) is benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate is CN(Cc1cccs1)C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate?
The InChIKey is BDJZEWGHJKBUPP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-25(2,3)33-24(31)27-21(22(29)28(4)17-20-13-10-16-34-20)14-8-9-15-26-23(30)32-18-19-11-6-5-7-12-19/h5-7,10-13,16,21H,8-9,14-15,17-18H2,1-4H3,(H,26,30)(H,27,31)/t21-/m0/s1.
What are the key properties of benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate?
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate has a molecular weight of 489.64 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 140616780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).