methyl (2R)-2-[[(2R)-4-(phenylcarbamoyl)-1-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]propanoate

C20H29N5O5 — CID 11911742

IUPACmethyl (2R)-2-[[(2R)-4-(phenylcarbamoyl)-1-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)NC(C)C
InChIInChI=1S/C20H29N5O5/c1-13(2)21-20(29)25-11-10-24(19(28)23-15-8-6-5-7-9-15)12-16(25)17(26)22-14(3)18(27)30-4/h5-9,13-14,16H,10-12H2,1-4H3,(H,21,29)(H,22,26)(H,23,28)/t14-,16-/m1/s1
InChIKeyBZSPSJKBCACRIE-GDBMZVCRSA-N
MW419.48 g/mol
LogP1.00
Rot. Bonds5

About methyl (2R)-2-[[(2R)-4-(phenylcarbamoyl)-1-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]propanoate

methyl (2R)-2-[[(2R)-4-(phenylcarbamoyl)-1-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]propanoate (PubChem CID 11911742) has the molecular formula C20H29N5O5 and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-4-(phenylcarbamoyl)-1-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-4-(phenylcarbamoyl)-1-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]propanoate
PubChem CID11911742
Molecular FormulaC20H29N5O5
Molecular Weight419.48 g/mol
Exact Mass419.22
IUPAC Namemethyl (2R)-2-[[(2R)-4-(phenylcarbamoyl)-1-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)NC(C)C
InChIInChI=1S/C20H29N5O5/c1-13(2)21-20(29)25-11-10-24(19(28)23-15-8-6-5-7-9-15)12-16(25)17(26)22-14(3)18(27)30-4/h5-9,13-14,16H,10-12H2,1-4H3,(H,21,29)(H,22,26)(H,23,28)/t14-,16-/m1/s1
InChIKeyBZSPSJKBCACRIE-GDBMZVCRSA-N
XLogP1.00
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-4-(phenylcarbamoyl)-1-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(2R)-4-(phenylcarbamoyl)-1-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]propanoate (CID 11911742) is methyl (2R)-2-[[(2R)-4-(phenylcarbamoyl)-1-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-4-(phenylcarbamoyl)-1-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2R)-4-(phenylcarbamoyl)-1-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)NC(C)C.
What is the InChIKey of methyl (2R)-2-[[(2R)-4-(phenylcarbamoyl)-1-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]propanoate?
The InChIKey is BZSPSJKBCACRIE-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H29N5O5/c1-13(2)21-20(29)25-11-10-24(19(28)23-15-8-6-5-7-9-15)12-16(25)17(26)22-14(3)18(27)30-4/h5-9,13-14,16H,10-12H2,1-4H3,(H,21,29)(H,22,26)(H,23,28)/t14-,16-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R)-4-(phenylcarbamoyl)-1-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]propanoate?
methyl (2R)-2-[[(2R)-4-(phenylcarbamoyl)-1-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]propanoate has a molecular weight of 419.48 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R)-4-(phenylcarbamoyl)-1-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 11911742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).