(2S,3R)-3-hydroxy-2-[[(2R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid

C26H37N3O7 — CID 162913713

IUPAC(2S,3R)-3-hydroxy-2-[[(2R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@H]1CCCN1C(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C26H37N3O7/c1-17(30)20(22(32)33)27-21(31)19-11-8-14-29(19)23(34)26(18-9-6-5-7-10-18)12-15-28(16-13-26)24(35)36-25(2,3)4/h5-7,9-10,17,19-20,30H,8,11-16H2,1-4H3,(H,27,31)(H,32,33)/t17-,19-,20+/m1/s1
InChIKeySXCIYEAPHOHMEG-RLLQIKCJSA-N
MW503.60 g/mol
LogP1.90
Rot. Bonds6

About (2S,3R)-3-hydroxy-2-[[(2R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid

(2S,3R)-3-hydroxy-2-[[(2R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 162913713) has the molecular formula C26H37N3O7 and a molecular weight of 503.60 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[(2R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[(2R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID162913713
Molecular FormulaC26H37N3O7
Molecular Weight503.60 g/mol
Exact Mass503.26
IUPAC Name(2S,3R)-3-hydroxy-2-[[(2R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@H]1CCCN1C(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C26H37N3O7/c1-17(30)20(22(32)33)27-21(31)19-11-8-14-29(19)23(34)26(18-9-6-5-7-10-18)12-15-28(16-13-26)24(35)36-25(2,3)4/h5-7,9-10,17,19-20,30H,8,11-16H2,1-4H3,(H,27,31)(H,32,33)/t17-,19-,20+/m1/s1
InChIKeySXCIYEAPHOHMEG-RLLQIKCJSA-N
XLogP1.90
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[(2R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[(2R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid (CID 162913713) is (2S,3R)-3-hydroxy-2-[[(2R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[(2R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[(2R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H]1CCCN1C(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[(2R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is SXCIYEAPHOHMEG-RLLQIKCJSA-N. The full InChI is InChI=1S/C26H37N3O7/c1-17(30)20(22(32)33)27-21(31)19-11-8-14-29(19)23(34)26(18-9-6-5-7-10-18)12-15-28(16-13-26)24(35)36-25(2,3)4/h5-7,9-10,17,19-20,30H,8,11-16H2,1-4H3,(H,27,31)(H,32,33)/t17-,19-,20+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[(2R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[(2R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 503.60 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[(2R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 162913713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).