tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]pentanoate

C25H39N3O4 — CID 10366250

IUPACtert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]pentanoate
SMILESCCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H39N3O4/c1-6-17(2)21(24(31)32-25(3,4)5)28-23(30)20(16-18-12-8-7-9-13-18)27-22(29)19-14-10-11-15-26-19/h7-9,12-13,17,19-21,26H,6,10-11,14-16H2,1-5H3,(H,27,29)(H,28,30)/t17?,19-,20-,21-/m0/s1
InChIKeyJYXVHCLZGMZWHJ-QNWZQLASSA-N
MW445.60 g/mol
LogP2.73
Rot. Bonds9

About tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]pentanoate

tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]pentanoate (PubChem CID 10366250) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]pentanoate
PubChem CID10366250
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Nametert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]pentanoate
SMILESCCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H39N3O4/c1-6-17(2)21(24(31)32-25(3,4)5)28-23(30)20(16-18-12-8-7-9-13-18)27-22(29)19-14-10-11-15-26-19/h7-9,12-13,17,19-21,26H,6,10-11,14-16H2,1-5H3,(H,27,29)(H,28,30)/t17?,19-,20-,21-/m0/s1
InChIKeyJYXVHCLZGMZWHJ-QNWZQLASSA-N
XLogP2.73
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]pentanoate with MolForge

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Related Compounds

3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 18223662
tert-butyl (2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoate
CID 10314727
tert-butyl 2-[[(2R)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
CID 10643197
methyl 3-phenyl-2-(piperidine-2-carbonylamino)propanoate;hydrochloride
CID 119290974
3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223664
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 14151468
tert-butyl (2S)-3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoate
CID 11778633
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10124242
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 25081271
2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18223658
2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]acetic acid
CID 23318222
methyl 3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]pentanoate
CID 104913149

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]pentanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]pentanoate (CID 10366250) is tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]pentanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]pentanoate is CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]pentanoate?
The InChIKey is JYXVHCLZGMZWHJ-QNWZQLASSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-6-17(2)21(24(31)32-25(3,4)5)28-23(30)20(16-18-12-8-7-9-13-18)27-22(29)19-14-10-11-15-26-19/h7-9,12-13,17,19-21,26H,6,10-11,14-16H2,1-5H3,(H,27,29)(H,28,30)/t17?,19-,20-,21-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]pentanoate?
tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]pentanoate has a molecular weight of 445.60 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]pentanoate is sourced from PubChem (CID 10366250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).