tert-butyl (2S)-3-[acetyl-[(4R)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate

C28H34N6O7 — CID 70246693

IUPACtert-butyl (2S)-3-[acetyl-[(4R)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate
SMILES[H]/N=C(\N)c1ccc(C[C@H]2NC(=O)N(N(C[C@H](NC(=O)OCc3ccccc3)C(=O)OC(C)(C)C)C(C)=O)C2=O)cc1
InChIInChI=1S/C28H34N6O7/c1-17(35)33(34-24(36)21(31-26(34)38)14-18-10-12-20(13-11-18)23(29)30)15-22(25(37)41-28(2,3)4)32-27(39)40-16-19-8-6-5-7-9-19/h5-13,21-22H,14-16H2,1-4H3,(H3,29,30)(H,31,38)(H,32,39)/t21-,22+/m1/s1
InChIKeyPLUSWBIBMRIELG-YADHBBJMSA-N
MW566.62 g/mol
LogP1.83
Rot. Bonds10

About tert-butyl (2S)-3-[acetyl-[(4R)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate

tert-butyl (2S)-3-[acetyl-[(4R)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 70246693) has the molecular formula C28H34N6O7 and a molecular weight of 566.62 g/mol. Its IUPAC name is tert-butyl (2S)-3-[acetyl-[(4R)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[acetyl-[(4R)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID70246693
Molecular FormulaC28H34N6O7
Molecular Weight566.62 g/mol
Exact Mass566.25
IUPAC Nametert-butyl (2S)-3-[acetyl-[(4R)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate
SMILES[H]/N=C(\N)c1ccc(C[C@H]2NC(=O)N(N(C[C@H](NC(=O)OCc3ccccc3)C(=O)OC(C)(C)C)C(C)=O)C2=O)cc1
InChIInChI=1S/C28H34N6O7/c1-17(35)33(34-24(36)21(31-26(34)38)14-18-10-12-20(13-11-18)23(29)30)15-22(25(37)41-28(2,3)4)32-27(39)40-16-19-8-6-5-7-9-19/h5-13,21-22H,14-16H2,1-4H3,(H3,29,30)(H,31,38)(H,32,39)/t21-,22+/m1/s1
InChIKeyPLUSWBIBMRIELG-YADHBBJMSA-N
XLogP1.83
TPSA184.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.62
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[acetyl-[(4R)-4-[(4-methanehydrazonoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70094504
3-[[2-[(4S)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70246084
2-[3-[acetyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-4-hydroxy-2-oxo-1H-imidazol-5-yl]acetic acid
CID 91517527
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
(2S)-3-(4-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569520
2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 139908653
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate
CID 150767368
benzyl (2S)-3-[acetyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 170214413
tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate
CID 101148266

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[acetyl-[(4R)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl (2S)-3-[acetyl-[(4R)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate (CID 70246693) is tert-butyl (2S)-3-[acetyl-[(4R)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[acetyl-[(4R)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl (2S)-3-[acetyl-[(4R)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate is [H]/N=C(\N)c1ccc(C[C@H]2NC(=O)N(N(C[C@H](NC(=O)OCc3ccccc3)C(=O)OC(C)(C)C)C(C)=O)C2=O)cc1.
What is the InChIKey of tert-butyl (2S)-3-[acetyl-[(4R)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is PLUSWBIBMRIELG-YADHBBJMSA-N. The full InChI is InChI=1S/C28H34N6O7/c1-17(35)33(34-24(36)21(31-26(34)38)14-18-10-12-20(13-11-18)23(29)30)15-22(25(37)41-28(2,3)4)32-27(39)40-16-19-8-6-5-7-9-19/h5-13,21-22H,14-16H2,1-4H3,(H3,29,30)(H,31,38)(H,32,39)/t21-,22+/m1/s1.
What are the key properties of tert-butyl (2S)-3-[acetyl-[(4R)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
tert-butyl (2S)-3-[acetyl-[(4R)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 566.62 g/mol, XLogP of 1.83, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[acetyl-[(4R)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 70246693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).