(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide

C23H35N5O6 — CID 126693551

IUPAC(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide
SMILESCC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H]1CNCCN1Cc1ccc2c(c1)OCCO2)[C@H](C)O
InChIInChI=1S/C23H35N5O6/c1-14(29)17(5-6-24)26-23(32)21(15(2)30)27-22(31)18-12-25-7-8-28(18)13-16-3-4-19-20(11-16)34-10-9-33-19/h3-4,11,15,17-18,21,25,30H,5-10,12-13,24H2,1-2H3,(H,26,32)(H,27,31)/t15-,17-,18-,21-/m0/s1
InChIKeyCUZTZRBVADUWPY-DBSRCYSRSA-N
MW477.56 g/mol
LogP-1.48
Rot. Bonds10

About (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide

(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide (PubChem CID 126693551) has the molecular formula C23H35N5O6 and a molecular weight of 477.56 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide
PubChem CID126693551
Molecular FormulaC23H35N5O6
Molecular Weight477.56 g/mol
Exact Mass477.26
IUPAC Name(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide
SMILESCC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H]1CNCCN1Cc1ccc2c(c1)OCCO2)[C@H](C)O
InChIInChI=1S/C23H35N5O6/c1-14(29)17(5-6-24)26-23(32)21(15(2)30)27-22(31)18-12-25-7-8-28(18)13-16-3-4-19-20(11-16)34-10-9-33-19/h3-4,11,15,17-18,21,25,30H,5-10,12-13,24H2,1-2H3,(H,26,32)(H,27,31)/t15-,17-,18-,21-/m0/s1
InChIKeyCUZTZRBVADUWPY-DBSRCYSRSA-N
XLogP-1.48
TPSA155.25 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 5-1.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3R)-N-[(2S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]piperidine-3-carboxamide
CID 122467366
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carbaldehyde
CID 170281892
(2S)-N-[(2S)-1-[[(3S)-1-amino-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]morpholine-2-carboxamide
CID 154935037
(3R,5S)-5-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-N-benzylpiperidine-3,5-dicarboxamide
CID 126693556
(2S)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-hydroxyacetamide
CID 129489011
(1R)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-2-yl]ethanol
CID 95354319
(2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidine-2-carboxamide
CID 128980039
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-N-methylpiperazine-2-carboxamide
CID 104769023
(2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid
CID 50949555
1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-3-propan-2-ylurea
CID 95206581
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79383581
4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbutanamide
CID 80541657

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide (CID 126693551) is (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide is CC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H]1CNCCN1Cc1ccc2c(c1)OCCO2)[C@H](C)O.
What is the InChIKey of (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide?
The InChIKey is CUZTZRBVADUWPY-DBSRCYSRSA-N. The full InChI is InChI=1S/C23H35N5O6/c1-14(29)17(5-6-24)26-23(32)21(15(2)30)27-22(31)18-12-25-7-8-28(18)13-16-3-4-19-20(11-16)34-10-9-33-19/h3-4,11,15,17-18,21,25,30H,5-10,12-13,24H2,1-2H3,(H,26,32)(H,27,31)/t15-,17-,18-,21-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide?
(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide has a molecular weight of 477.56 g/mol, XLogP of -1.48, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 126693551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).