tert-butyl N-[(2S)-1-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-1-oxopropan-2-yl]carbamate

C30H41N3O6S2 — CID 57092892

IUPACtert-butyl N-[(2S)-1-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(-c2ccc([C@@]3(CC(=O)NOC4CCCCO4)CCCCS3)s2)c1
InChIInChI=1S/C30H41N3O6S2/c1-20(31-28(36)38-29(2,3)4)27(35)32-22-11-9-10-21(18-22)23-13-14-24(41-23)30(15-6-8-17-40-30)19-25(34)33-39-26-12-5-7-16-37-26/h9-11,13-14,18,20,26H,5-8,12,15-17,19H2,1-4H3,(H,31,36)(H,32,35)(H,33,34)/t20-,26?,30-/m0/s1
InChIKeyPGELJUODVVFMLU-KXYCXDMKSA-N
MW603.81 g/mol
LogP6.34
Rot. Bonds9

About tert-butyl N-[(2S)-1-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 57092892) has the molecular formula C30H41N3O6S2 and a molecular weight of 603.81 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-1-oxopropan-2-yl]carbamate
PubChem CID57092892
Molecular FormulaC30H41N3O6S2
Molecular Weight603.81 g/mol
Exact Mass603.24
IUPAC Nametert-butyl N-[(2S)-1-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(-c2ccc([C@@]3(CC(=O)NOC4CCCCO4)CCCCS3)s2)c1
InChIInChI=1S/C30H41N3O6S2/c1-20(31-28(36)38-29(2,3)4)27(35)32-22-11-9-10-21(18-22)23-13-14-24(41-23)30(15-6-8-17-40-30)19-25(34)33-39-26-12-5-7-16-37-26/h9-11,13-14,18,20,26H,5-8,12,15-17,19H2,1-4H3,(H,31,36)(H,32,35)(H,33,34)/t20-,26?,30-/m0/s1
InChIKeyPGELJUODVVFMLU-KXYCXDMKSA-N
XLogP6.34
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.81
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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2-[(2S)-2-[5-[3-[(2-ethoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 57062887
benzyl N-[2-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-2-oxoethyl]carbamate
CID 57295273
2-[(2S)-2-[5-[3-(methoxymethylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 139929235
2-[(2S)-2-[5-[3-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 57162690
(2S)-2-amino-3-cyclohexyl-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]propanamide
CID 56998001
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CID 57079533
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CID 139929187
2-[2-[4-(4-fluorophenoxy)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 11259366
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 11110067
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CID 10167658
2-[(7S)-4-benzoyl-7-[5-(4-ethoxyphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 23402026

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-1-oxopropan-2-yl]carbamate (CID 57092892) is tert-butyl N-[(2S)-1-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(-c2ccc([C@@]3(CC(=O)NOC4CCCCO4)CCCCS3)s2)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is PGELJUODVVFMLU-KXYCXDMKSA-N. The full InChI is InChI=1S/C30H41N3O6S2/c1-20(31-28(36)38-29(2,3)4)27(35)32-22-11-9-10-21(18-22)23-13-14-24(41-23)30(15-6-8-17-40-30)19-25(34)33-39-26-12-5-7-16-37-26/h9-11,13-14,18,20,26H,5-8,12,15-17,19H2,1-4H3,(H,31,36)(H,32,35)(H,33,34)/t20-,26?,30-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 603.81 g/mol, XLogP of 6.34, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 57092892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).