tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate

C25H40N4O6S — CID 10962426

IUPACtert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate
SMILESCNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CNC(=O)OC(C)(C)C
InChIInChI=1S/C25H40N4O6S/c1-15(2)12-18(29-23(32)20(36)14-27-24(33)35-25(3,4)5)22(31)28-19(21(30)26-6)13-16-8-10-17(34-7)11-9-16/h8-11,15,18-20,36H,12-14H2,1-7H3,(H,26,30)(H,27,33)(H,28,31)(H,29,32)/t18-,19-,20-/m0/s1
InChIKeyWHIXFMQDKWUVLD-UFYCRDLUSA-N
MW524.68 g/mol
LogP1.82
Rot. Bonds12

About tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate

tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate (PubChem CID 10962426) has the molecular formula C25H40N4O6S and a molecular weight of 524.68 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate
PubChem CID10962426
Molecular FormulaC25H40N4O6S
Molecular Weight524.68 g/mol
Exact Mass524.27
IUPAC Nametert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate
SMILESCNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CNC(=O)OC(C)(C)C
InChIInChI=1S/C25H40N4O6S/c1-15(2)12-18(29-23(32)20(36)14-27-24(33)35-25(3,4)5)22(31)28-19(21(30)26-6)13-16-8-10-17(34-7)11-9-16/h8-11,15,18-20,36H,12-14H2,1-7H3,(H,26,30)(H,27,33)(H,28,31)(H,29,32)/t18-,19-,20-/m0/s1
InChIKeyWHIXFMQDKWUVLD-UFYCRDLUSA-N
XLogP1.82
TPSA134.86 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.68
LogP ≤ 51.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate (CID 10962426) is tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate is CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate?
The InChIKey is WHIXFMQDKWUVLD-UFYCRDLUSA-N. The full InChI is InChI=1S/C25H40N4O6S/c1-15(2)12-18(29-23(32)20(36)14-27-24(33)35-25(3,4)5)22(31)28-19(21(30)26-6)13-16-8-10-17(34-7)11-9-16/h8-11,15,18-20,36H,12-14H2,1-7H3,(H,26,30)(H,27,33)(H,28,31)(H,29,32)/t18-,19-,20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate?
tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate has a molecular weight of 524.68 g/mol, XLogP of 1.82, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate is sourced from PubChem (CID 10962426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).