(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate

C24H33N3O7 — CID 57007024

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C24H33N3O7/c1-15(2)13-18(22(31)34-27-19(28)11-12-20(27)29)25-21(30)17(14-16-9-7-6-8-10-16)26-23(32)33-24(3,4)5/h6-12,15,17-18,28-29H,13-14H2,1-5H3,(H,25,30)(H,26,32)/t17-,18-/m0/s1
InChIKeyJVUPWNIMUBOGIB-ROUUACIJSA-N
MW475.54 g/mol
LogP2.52
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate (PubChem CID 57007024) has the molecular formula C24H33N3O7 and a molecular weight of 475.54 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate
PubChem CID57007024
Molecular FormulaC24H33N3O7
Molecular Weight475.54 g/mol
Exact Mass475.23
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C24H33N3O7/c1-15(2)13-18(22(31)34-27-19(28)11-12-20(27)29)25-21(30)17(14-16-9-7-6-8-10-16)26-23(32)33-24(3,4)5/h6-12,15,17-18,28-29H,13-14H2,1-5H3,(H,25,30)(H,26,32)/t17-,18-/m0/s1
InChIKeyJVUPWNIMUBOGIB-ROUUACIJSA-N
XLogP2.52
TPSA139.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate (CID 57007024) is (2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate?
The InChIKey is JVUPWNIMUBOGIB-ROUUACIJSA-N. The full InChI is InChI=1S/C24H33N3O7/c1-15(2)13-18(22(31)34-27-19(28)11-12-20(27)29)25-21(30)17(14-16-9-7-6-8-10-16)26-23(32)33-24(3,4)5/h6-12,15,17-18,28-29H,13-14H2,1-5H3,(H,25,30)(H,26,32)/t17-,18-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate has a molecular weight of 475.54 g/mol, XLogP of 2.52, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate is sourced from PubChem (CID 57007024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).