(2S)-2-amino-N-[(2S)-1-[(3R)-3-[(2-amino-2-oxoethyl)-ethylamino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide

C21H41N5O3 — CID 57341083

IUPAC(2S)-2-amino-N-[(2S)-1-[(3R)-3-[(2-amino-2-oxoethyl)-ethylamino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
SMILESCCN(CC(N)=O)[C@@H]1CCCN(C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C1
InChIInChI=1S/C21H41N5O3/c1-6-25(13-19(23)27)16-8-7-9-26(12-16)21(29)18(11-15(4)5)24-20(28)17(22)10-14(2)3/h14-18H,6-13,22H2,1-5H3,(H2,23,27)(H,24,28)/t16-,17+,18+/m1/s1
InChIKeyDGBLGJGEWBJBLM-SQNIBIBYSA-N
MW411.59 g/mol
LogP0.69
Rot. Bonds11

About (2S)-2-amino-N-[(2S)-1-[(3R)-3-[(2-amino-2-oxoethyl)-ethylamino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide

(2S)-2-amino-N-[(2S)-1-[(3R)-3-[(2-amino-2-oxoethyl)-ethylamino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide (PubChem CID 57341083) has the molecular formula C21H41N5O3 and a molecular weight of 411.59 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[(3R)-3-[(2-amino-2-oxoethyl)-ethylamino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[(3R)-3-[(2-amino-2-oxoethyl)-ethylamino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
PubChem CID57341083
Molecular FormulaC21H41N5O3
Molecular Weight411.59 g/mol
Exact Mass411.32
IUPAC Name(2S)-2-amino-N-[(2S)-1-[(3R)-3-[(2-amino-2-oxoethyl)-ethylamino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
SMILESCCN(CC(N)=O)[C@@H]1CCCN(C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C1
InChIInChI=1S/C21H41N5O3/c1-6-25(13-19(23)27)16-8-7-9-26(12-16)21(29)18(11-15(4)5)24-20(28)17(22)10-14(2)3/h14-18H,6-13,22H2,1-5H3,(H2,23,27)(H,24,28)/t16-,17+,18+/m1/s1
InChIKeyDGBLGJGEWBJBLM-SQNIBIBYSA-N
XLogP0.69
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[(2S)-1-[(3R)-3-[(2-amino-2-oxoethyl)-ethylamino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[(3R)-3-[(2-amino-2-oxoethyl)-ethylamino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[(3R)-3-[(2-amino-2-oxoethyl)-ethylamino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide (CID 57341083) is (2S)-2-amino-N-[(2S)-1-[(3R)-3-[(2-amino-2-oxoethyl)-ethylamino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[(3R)-3-[(2-amino-2-oxoethyl)-ethylamino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[(3R)-3-[(2-amino-2-oxoethyl)-ethylamino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide is CCN(CC(N)=O)[C@@H]1CCCN(C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[(3R)-3-[(2-amino-2-oxoethyl)-ethylamino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
The InChIKey is DGBLGJGEWBJBLM-SQNIBIBYSA-N. The full InChI is InChI=1S/C21H41N5O3/c1-6-25(13-19(23)27)16-8-7-9-26(12-16)21(29)18(11-15(4)5)24-20(28)17(22)10-14(2)3/h14-18H,6-13,22H2,1-5H3,(H2,23,27)(H,24,28)/t16-,17+,18+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[(3R)-3-[(2-amino-2-oxoethyl)-ethylamino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
(2S)-2-amino-N-[(2S)-1-[(3R)-3-[(2-amino-2-oxoethyl)-ethylamino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide has a molecular weight of 411.59 g/mol, XLogP of 0.69, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[(3R)-3-[(2-amino-2-oxoethyl)-ethylamino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 57341083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).