(2S)-2-(tert-butylamino)-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpropanamide

C20H29N5O2 — CID 134250516

IUPAC(2S)-2-(tert-butylamino)-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(C)(C)C
InChIInChI=1S/C20H29N5O2/c1-20(2,3)25-17(10-14-8-6-5-7-9-14)19(27)24-16(18(26)21-4)11-15-12-22-13-23-15/h5-9,12-13,16-17,25H,10-11H2,1-4H3,(H,21,26)(H,22,23)(H,24,27)/t16-,17-/m0/s1
InChIKeyNOORIUXBKGDNOR-IRXDYDNUSA-N
MW371.49 g/mol
LogP1.18
Rot. Bonds8

About (2S)-2-(tert-butylamino)-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpropanamide

(2S)-2-(tert-butylamino)-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpropanamide (PubChem CID 134250516) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is (2S)-2-(tert-butylamino)-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(tert-butylamino)-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpropanamide
PubChem CID134250516
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name(2S)-2-(tert-butylamino)-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(C)(C)C
InChIInChI=1S/C20H29N5O2/c1-20(2,3)25-17(10-14-8-6-5-7-9-14)19(27)24-16(18(26)21-4)11-15-12-22-13-23-15/h5-9,12-13,16-17,25H,10-11H2,1-4H3,(H,21,26)(H,22,23)(H,24,27)/t16-,17-/m0/s1
InChIKeyNOORIUXBKGDNOR-IRXDYDNUSA-N
XLogP1.18
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18238002
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 51404153
methyl (2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12807326
copper bis((2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate)
CID 67330986
3-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methoxy-3-oxopropanoic acid
CID 67934444
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18236811
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18748571
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18497987
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18239898
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18256349
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 18490021
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18259837

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(tert-butylamino)-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-(tert-butylamino)-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpropanamide (CID 134250516) is (2S)-2-(tert-butylamino)-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-(tert-butylamino)-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-(tert-butylamino)-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpropanamide is CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(C)(C)C.
What is the InChIKey of (2S)-2-(tert-butylamino)-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpropanamide?
The InChIKey is NOORIUXBKGDNOR-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-20(2,3)25-17(10-14-8-6-5-7-9-14)19(27)24-16(18(26)21-4)11-15-12-22-13-23-15/h5-9,12-13,16-17,25H,10-11H2,1-4H3,(H,21,26)(H,22,23)(H,24,27)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-(tert-butylamino)-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpropanamide?
(2S)-2-(tert-butylamino)-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpropanamide has a molecular weight of 371.49 g/mol, XLogP of 1.18, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(tert-butylamino)-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 134250516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).