(2R)-2-(N-[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-chloroanilino)propanoic acid

C25H33ClN4O7 — CID 142661172

IUPAC(2R)-2-(N-[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-chloroanilino)propanoic acid
SMILESC[C@H](C(=O)O)N(C(=O)[C@H](Cc1cnc[nH]1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C25H33ClN4O7/c1-15(21(32)33)29(18-10-8-16(26)9-11-18)20(31)19(12-17-13-27-14-28-17)30(22(34)36-24(2,3)4)23(35)37-25(5,6)7/h8-11,13-15,19H,12H2,1-7H3,(H,27,28)(H,32,33)/t15-,19+/m1/s1
InChIKeyPPWPUCOFRVUCJY-BEFAXECRSA-N
MW537.01 g/mol
LogP4.65
Rot. Bonds7

About (2R)-2-(N-[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-chloroanilino)propanoic acid

(2R)-2-(N-[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-chloroanilino)propanoic acid (PubChem CID 142661172) has the molecular formula C25H33ClN4O7 and a molecular weight of 537.01 g/mol. Its IUPAC name is (2R)-2-(N-[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-chloroanilino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(N-[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-chloroanilino)propanoic acid
PubChem CID142661172
Molecular FormulaC25H33ClN4O7
Molecular Weight537.01 g/mol
Exact Mass536.20
IUPAC Name(2R)-2-(N-[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-chloroanilino)propanoic acid
SMILESC[C@H](C(=O)O)N(C(=O)[C@H](Cc1cnc[nH]1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C25H33ClN4O7/c1-15(21(32)33)29(18-10-8-16(26)9-11-18)20(31)19(12-17-13-27-14-28-17)30(22(34)36-24(2,3)4)23(35)37-25(5,6)7/h8-11,13-15,19H,12H2,1-7H3,(H,27,28)(H,32,33)/t15-,19+/m1/s1
InChIKeyPPWPUCOFRVUCJY-BEFAXECRSA-N
XLogP4.65
TPSA142.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.01
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-chloroanilino)propanoic acid?
The IUPAC name of (2R)-2-(N-[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-chloroanilino)propanoic acid (CID 142661172) is (2R)-2-(N-[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-chloroanilino)propanoic acid.
What is the SMILES notation for (2R)-2-(N-[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-chloroanilino)propanoic acid?
The canonical SMILES for (2R)-2-(N-[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-chloroanilino)propanoic acid is C[C@H](C(=O)O)N(C(=O)[C@H](Cc1cnc[nH]1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-(N-[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-chloroanilino)propanoic acid?
The InChIKey is PPWPUCOFRVUCJY-BEFAXECRSA-N. The full InChI is InChI=1S/C25H33ClN4O7/c1-15(21(32)33)29(18-10-8-16(26)9-11-18)20(31)19(12-17-13-27-14-28-17)30(22(34)36-24(2,3)4)23(35)37-25(5,6)7/h8-11,13-15,19H,12H2,1-7H3,(H,27,28)(H,32,33)/t15-,19+/m1/s1.
What are the key properties of (2R)-2-(N-[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-chloroanilino)propanoic acid?
(2R)-2-(N-[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-chloroanilino)propanoic acid has a molecular weight of 537.01 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(N-[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-chloroanilino)propanoic acid is sourced from PubChem (CID 142661172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).