tert-butyl N-[(2S)-6-(benzylcarbamoyloxy)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-N-methylcarbamate

C30H39N3O5S2 — CID 123909548

IUPACtert-butyl N-[(2S)-6-(benzylcarbamoyloxy)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CCCCOC(=O)NCc1ccccc1)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C30H39N3O5S2/c1-30(2,3)38-29(36)32(4)26(16-8-9-17-37-28(35)31-20-23-12-6-5-7-13-23)27(34)33(21-24-14-10-18-39-24)22-25-15-11-19-40-25/h5-7,10-15,18-19,26H,8-9,16-17,20-22H2,1-4H3,(H,31,35)/t26-/m0/s1
InChIKeySZPSSZZZVUKVCJ-SANMLTNESA-N
MW585.79 g/mol
LogP6.67
Rot. Bonds13

About tert-butyl N-[(2S)-6-(benzylcarbamoyloxy)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-6-(benzylcarbamoyloxy)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-N-methylcarbamate (PubChem CID 123909548) has the molecular formula C30H39N3O5S2 and a molecular weight of 585.79 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-(benzylcarbamoyloxy)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-6-(benzylcarbamoyloxy)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-N-methylcarbamate
PubChem CID123909548
Molecular FormulaC30H39N3O5S2
Molecular Weight585.79 g/mol
Exact Mass585.23
IUPAC Nametert-butyl N-[(2S)-6-(benzylcarbamoyloxy)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CCCCOC(=O)NCc1ccccc1)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C30H39N3O5S2/c1-30(2,3)38-29(36)32(4)26(16-8-9-17-37-28(35)31-20-23-12-6-5-7-13-23)27(34)33(21-24-14-10-18-39-24)22-25-15-11-19-40-25/h5-7,10-15,18-19,26H,8-9,16-17,20-22H2,1-4H3,(H,31,35)/t26-/m0/s1
InChIKeySZPSSZZZVUKVCJ-SANMLTNESA-N
XLogP6.67
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.79
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-6-(benzylcarbamoyloxy)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl] N-benzylcarbamate
CID 123724731
[(5S)-6-[bis(thiophen-2-ylmethyl)amino]-5-(ethoxycarbonylamino)-6-oxohexyl] N-benzylcarbamate
CID 123495586
[(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate
CID 123808006
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate
CID 91291621
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate
CID 140616780
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[2-thiophen-2-ylethyl(thiophen-2-ylmethyl)amino]hexyl]carbamate
CID 123407482
[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl] N,N-bis(thiophen-2-ylmethyl)carbamate
CID 67704645
benzyl-[6-[bis(thiophen-2-ylmethyl)carbamoyloxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
CID 175290691
benzyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid
CID 175290779
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophene-2-carbonyl(thiophen-2-ylmethyl)amino]hexyl]carbamate
CID 123204677
tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate
CID 140616777
[6-(benzylsulfonylamino)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-tert-butylcarbamic acid
CID 175290773

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-6-(benzylcarbamoyloxy)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-6-(benzylcarbamoyloxy)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-N-methylcarbamate (CID 123909548) is tert-butyl N-[(2S)-6-(benzylcarbamoyloxy)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-6-(benzylcarbamoyloxy)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-6-(benzylcarbamoyloxy)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H](CCCCOC(=O)NCc1ccccc1)C(=O)N(Cc1cccs1)Cc1cccs1.
What is the InChIKey of tert-butyl N-[(2S)-6-(benzylcarbamoyloxy)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-N-methylcarbamate?
The InChIKey is SZPSSZZZVUKVCJ-SANMLTNESA-N. The full InChI is InChI=1S/C30H39N3O5S2/c1-30(2,3)38-29(36)32(4)26(16-8-9-17-37-28(35)31-20-23-12-6-5-7-13-23)27(34)33(21-24-14-10-18-39-24)22-25-15-11-19-40-25/h5-7,10-15,18-19,26H,8-9,16-17,20-22H2,1-4H3,(H,31,35)/t26-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-6-(benzylcarbamoyloxy)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-6-(benzylcarbamoyloxy)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-N-methylcarbamate has a molecular weight of 585.79 g/mol, XLogP of 6.67, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-6-(benzylcarbamoyloxy)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 123909548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).