tert-butyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoate

C21H35N5O4 — CID 131711841

IUPACtert-butyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H35N5O4/c1-13(2)9-17(20(29)30-21(3,4)5)26-19(28)16(10-14-11-22-12-24-14)25-18(27)15-7-6-8-23-15/h11-13,15-17,23H,6-10H2,1-5H3,(H,22,24)(H,25,27)(H,26,28)/t15-,16-,17-/m0/s1
InChIKeyQCVSMZXYJDNNAW-ULQDDVLXSA-N
MW421.54 g/mol
LogP1.06
Rot. Bonds9

About tert-butyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoate

tert-butyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoate (PubChem CID 131711841) has the molecular formula C21H35N5O4 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoate
PubChem CID131711841
Molecular FormulaC21H35N5O4
Molecular Weight421.54 g/mol
Exact Mass421.27
IUPAC Nametert-butyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H35N5O4/c1-13(2)9-17(20(29)30-21(3,4)5)26-19(28)16(10-14-11-22-12-24-14)25-18(27)15-7-6-8-23-15/h11-13,15-17,23H,6-10H2,1-5H3,(H,22,24)(H,25,27)(H,26,28)/t15-,16-,17-/m0/s1
InChIKeyQCVSMZXYJDNNAW-ULQDDVLXSA-N
XLogP1.06
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 102094819
(2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 122581370
3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoic acid
CID 18223502
copper bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate)
CID 67545899
bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate);manganese(2+)
CID 69104695
3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223661
6-amino-2-[[3-(1H-imidazol-5-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]hexanoic acid;copper
CID 67545897
2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18223715
(2S)-N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 174398686
(3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 10078758
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate
CID 11433956
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175744841

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoate (CID 131711841) is tert-butyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoate?
The InChIKey is QCVSMZXYJDNNAW-ULQDDVLXSA-N. The full InChI is InChI=1S/C21H35N5O4/c1-13(2)9-17(20(29)30-21(3,4)5)26-19(28)16(10-14-11-22-12-24-14)25-18(27)15-7-6-8-23-15/h11-13,15-17,23H,6-10H2,1-5H3,(H,22,24)(H,25,27)(H,26,28)/t15-,16-,17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoate?
tert-butyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoate has a molecular weight of 421.54 g/mol, XLogP of 1.06, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 131711841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).