methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate

C35H37N5O3S — CID 59721414

IUPACmethyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)N(C)Cc1cnc(C(C)C)s1
InChIInChI=1S/C35H37N5O3S/c1-25(2)32-36-21-30(44-32)23-39(3)34(42)38-31(33(41)43-4)20-29-22-40(24-37-29)35(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-19,21-22,24-25,31H,20,23H2,1-4H3,(H,38,42)/t31-/m0/s1
InChIKeyPYJYPMDZJVNVBP-HKBQPEDESA-N
MW607.78 g/mol
LogP6.23
Rot. Bonds11

About methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate

methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate (PubChem CID 59721414) has the molecular formula C35H37N5O3S and a molecular weight of 607.78 g/mol. Its IUPAC name is methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate
PubChem CID59721414
Molecular FormulaC35H37N5O3S
Molecular Weight607.78 g/mol
Exact Mass607.26
IUPAC Namemethyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)N(C)Cc1cnc(C(C)C)s1
InChIInChI=1S/C35H37N5O3S/c1-25(2)32-36-21-30(44-32)23-39(3)34(42)38-31(33(41)43-4)20-29-22-40(24-37-29)35(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-19,21-22,24-25,31H,20,23H2,1-4H3,(H,38,42)/t31-/m0/s1
InChIKeyPYJYPMDZJVNVBP-HKBQPEDESA-N
XLogP6.23
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.78
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride
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CID 98008916
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CID 164680629
ethane;1-methyl-3-(2-methyl-4-oxopentan-3-yl)-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea
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CID 139755618
tetrakis(acetonitrile);tetrakis(dimethyl (2S)-2-[[(2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanedioate);bis(iron(2+))
CID 139170479
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]phenyl]methylamino]propanoate
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CID 102137905
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate (CID 59721414) is methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate is COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)N(C)Cc1cnc(C(C)C)s1.
What is the InChIKey of methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate?
The InChIKey is PYJYPMDZJVNVBP-HKBQPEDESA-N. The full InChI is InChI=1S/C35H37N5O3S/c1-25(2)32-36-21-30(44-32)23-39(3)34(42)38-31(33(41)43-4)20-29-22-40(24-37-29)35(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-19,21-22,24-25,31H,20,23H2,1-4H3,(H,38,42)/t31-/m0/s1.
What are the key properties of methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate?
methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate has a molecular weight of 607.78 g/mol, XLogP of 6.23, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate is sourced from PubChem (CID 59721414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).