(2S)-N-[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)butanediamide

C21H37N7O6 — CID 58677142

IUPAC(2S)-N-[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)butanediamide
SMILESCN[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1CCCC1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
InChIInChI=1S/C21H37N7O6/c1-11(2)8-14(18(31)25-10-17(23)30)27-20(33)15-6-5-7-28(15)21(34)12(3)26-19(32)13(24-4)9-16(22)29/h11-15,24H,5-10H2,1-4H3,(H2,22,29)(H2,23,30)(H,25,31)(H,26,32)(H,27,33)/t12-,13-,14-,15?/m0/s1
InChIKeyZQVMNLXNWQMLQW-LOKSQKBWSA-N
MW483.57 g/mol
LogP-2.92
Rot. Bonds13

About (2S)-N-[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)butanediamide

(2S)-N-[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)butanediamide (PubChem CID 58677142) has the molecular formula C21H37N7O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)butanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)butanediamide
PubChem CID58677142
Molecular FormulaC21H37N7O6
Molecular Weight483.57 g/mol
Exact Mass483.28
IUPAC Name(2S)-N-[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)butanediamide
SMILESCN[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1CCCC1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
InChIInChI=1S/C21H37N7O6/c1-11(2)8-14(18(31)25-10-17(23)30)27-20(33)15-6-5-7-28(15)21(34)12(3)26-19(32)13(24-4)9-16(22)29/h11-15,24H,5-10H2,1-4H3,(H2,22,29)(H2,23,30)(H,25,31)(H,26,32)(H,27,33)/t12-,13-,14-,15?/m0/s1
InChIKeyZQVMNLXNWQMLQW-LOKSQKBWSA-N
XLogP-2.92
TPSA205.82 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 5-2.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)butanediamide?
The IUPAC name of (2S)-N-[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)butanediamide (CID 58677142) is (2S)-N-[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)butanediamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)butanediamide?
The canonical SMILES for (2S)-N-[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)butanediamide is CN[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1CCCC1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)butanediamide?
The InChIKey is ZQVMNLXNWQMLQW-LOKSQKBWSA-N. The full InChI is InChI=1S/C21H37N7O6/c1-11(2)8-14(18(31)25-10-17(23)30)27-20(33)15-6-5-7-28(15)21(34)12(3)26-19(32)13(24-4)9-16(22)29/h11-15,24H,5-10H2,1-4H3,(H2,22,29)(H2,23,30)(H,25,31)(H,26,32)(H,27,33)/t12-,13-,14-,15?/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)butanediamide?
(2S)-N-[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)butanediamide has a molecular weight of 483.57 g/mol, XLogP of -2.92, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)butanediamide is sourced from PubChem (CID 58677142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).