2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid

C20H27N5O4 — CID 54589400

IUPAC2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid
SMILESCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN(CCCc1ccccc1)CC(=O)O
InChIInChI=1S/C20H27N5O4/c1-21-20(29)17(10-16-11-22-14-23-16)24-18(26)12-25(13-19(27)28)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,11,14,17H,5,8-10,12-13H2,1H3,(H,21,29)(H,22,23)(H,24,26)(H,27,28)/t17-/m0/s1
InChIKeyQEPAXTJXHXPFJN-KRWDZBQOSA-N
MW401.47 g/mol
LogP0.20
Rot. Bonds12

About 2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid

2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid (PubChem CID 54589400) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid
PubChem CID54589400
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid
SMILESCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN(CCCc1ccccc1)CC(=O)O
InChIInChI=1S/C20H27N5O4/c1-21-20(29)17(10-16-11-22-14-23-16)24-18(26)12-25(13-19(27)28)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,11,14,17H,5,8-10,12-13H2,1H3,(H,21,29)(H,22,23)(H,24,26)(H,27,28)/t17-/m0/s1
InChIKeyQEPAXTJXHXPFJN-KRWDZBQOSA-N
XLogP0.20
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid?
The IUPAC name of 2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid (CID 54589400) is 2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid is CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN(CCCc1ccccc1)CC(=O)O.
What is the InChIKey of 2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid?
The InChIKey is QEPAXTJXHXPFJN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-21-20(29)17(10-16-11-22-14-23-16)24-18(26)12-25(13-19(27)28)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,11,14,17H,5,8-10,12-13H2,1H3,(H,21,29)(H,22,23)(H,24,26)(H,27,28)/t17-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid?
2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid has a molecular weight of 401.47 g/mol, XLogP of 0.20, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid is sourced from PubChem (CID 54589400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).