tert-butyl N-[(2S)-2-[[5-methyl-4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate

C23H29N5O3S — CID 90974513

IUPACtert-butyl N-[(2S)-2-[[5-methyl-4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate
SMILESCc1sc(C(=O)N[C@H](CNC(=O)OC(C)(C)C)Cc2ccccc2)cc1-c1cnnn1C
InChIInChI=1S/C23H29N5O3S/c1-15-18(19-14-25-27-28(19)5)12-20(32-15)21(29)26-17(11-16-9-7-6-8-10-16)13-24-22(30)31-23(2,3)4/h6-10,12,14,17H,11,13H2,1-5H3,(H,24,30)(H,26,29)/t17-/m0/s1
InChIKeyAOVUOYODXNPMEO-KRWDZBQOSA-N
MW455.58 g/mol
LogP3.72
Rot. Bonds7

About tert-butyl N-[(2S)-2-[[5-methyl-4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate

tert-butyl N-[(2S)-2-[[5-methyl-4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate (PubChem CID 90974513) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[5-methyl-4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[[5-methyl-4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate
PubChem CID90974513
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Nametert-butyl N-[(2S)-2-[[5-methyl-4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate
SMILESCc1sc(C(=O)N[C@H](CNC(=O)OC(C)(C)C)Cc2ccccc2)cc1-c1cnnn1C
InChIInChI=1S/C23H29N5O3S/c1-15-18(19-14-25-27-28(19)5)12-20(32-15)21(29)26-17(11-16-9-7-6-8-10-16)13-24-22(30)31-23(2,3)4/h6-10,12,14,17H,11,13H2,1-5H3,(H,24,30)(H,26,29)/t17-/m0/s1
InChIKeyAOVUOYODXNPMEO-KRWDZBQOSA-N
XLogP3.72
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-2-[[5-methyl-4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate with MolForge

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Related Compounds

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CID 143499401
tert-butyl N-[2-[[5-(2-methylpyrazol-3-yl)thiophene-3-carbonyl]amino]-3-phenylpropyl]carbamate
CID 58172923
tert-butyl-[(2S)-2-[[5-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid
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tert-butyl N-[2-[[5-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate
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tert-butyl N-[3-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]carbamoyl]-4,5-dihydropyrrolo[2,3-f]isoquinolin-1-yl]propyl]carbamate
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tert-butyl N-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]propyl]carbamate
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tert-butyl N-[2-(5-hydroxypentan-2-ylamino)-3-phenylpropyl]carbamate
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tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[5-methyl-4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[[5-methyl-4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate (CID 90974513) is tert-butyl N-[(2S)-2-[[5-methyl-4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[[5-methyl-4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[[5-methyl-4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate is Cc1sc(C(=O)N[C@H](CNC(=O)OC(C)(C)C)Cc2ccccc2)cc1-c1cnnn1C.
What is the InChIKey of tert-butyl N-[(2S)-2-[[5-methyl-4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate?
The InChIKey is AOVUOYODXNPMEO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-15-18(19-14-25-27-28(19)5)12-20(32-15)21(29)26-17(11-16-9-7-6-8-10-16)13-24-22(30)31-23(2,3)4/h6-10,12,14,17H,11,13H2,1-5H3,(H,24,30)(H,26,29)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[[5-methyl-4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate?
tert-butyl N-[(2S)-2-[[5-methyl-4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate has a molecular weight of 455.58 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[[5-methyl-4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate is sourced from PubChem (CID 90974513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).