N-[(3S)-1-[(2S)-1-[2-cyano-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]acetamide

C18H28N6O4 — CID 165384308

IUPACN-[(3S)-1-[(2S)-1-[2-cyano-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN([C@@H](CC(C)C)C(=O)NN(C#N)C[C@@H]2CCNC2=O)C1=O
InChIInChI=1S/C18H28N6O4/c1-11(2)8-15(24-7-5-14(18(24)28)21-12(3)25)17(27)22-23(10-19)9-13-4-6-20-16(13)26/h11,13-15H,4-9H2,1-3H3,(H,20,26)(H,21,25)(H,22,27)/t13-,14-,15-/m0/s1
InChIKeyOREAEXBVTLPLIQ-KKUMJFAQSA-N
MW392.46 g/mol
LogP-0.91
Rot. Bonds8

About N-[(3S)-1-[(2S)-1-[2-cyano-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]acetamide

N-[(3S)-1-[(2S)-1-[2-cyano-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]acetamide (PubChem CID 165384308) has the molecular formula C18H28N6O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[(3S)-1-[(2S)-1-[2-cyano-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[(2S)-1-[2-cyano-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]acetamide
PubChem CID165384308
Molecular FormulaC18H28N6O4
Molecular Weight392.46 g/mol
Exact Mass392.22
IUPAC NameN-[(3S)-1-[(2S)-1-[2-cyano-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN([C@@H](CC(C)C)C(=O)NN(C#N)C[C@@H]2CCNC2=O)C1=O
InChIInChI=1S/C18H28N6O4/c1-11(2)8-15(24-7-5-14(18(24)28)21-12(3)25)17(27)22-23(10-19)9-13-4-6-20-16(13)26/h11,13-15H,4-9H2,1-3H3,(H,20,26)(H,21,25)(H,22,27)/t13-,14-,15-/m0/s1
InChIKeyOREAEXBVTLPLIQ-KKUMJFAQSA-N
XLogP-0.91
TPSA134.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(2S)-1-[2-cyano-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-[(2S)-1-[2-cyano-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]acetamide (CID 165384308) is N-[(3S)-1-[(2S)-1-[2-cyano-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-[(2S)-1-[2-cyano-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-[(2S)-1-[2-cyano-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN([C@@H](CC(C)C)C(=O)NN(C#N)C[C@@H]2CCNC2=O)C1=O.
What is the InChIKey of N-[(3S)-1-[(2S)-1-[2-cyano-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]acetamide?
The InChIKey is OREAEXBVTLPLIQ-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H28N6O4/c1-11(2)8-15(24-7-5-14(18(24)28)21-12(3)25)17(27)22-23(10-19)9-13-4-6-20-16(13)26/h11,13-15H,4-9H2,1-3H3,(H,20,26)(H,21,25)(H,22,27)/t13-,14-,15-/m0/s1.
What are the key properties of N-[(3S)-1-[(2S)-1-[2-cyano-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]acetamide?
N-[(3S)-1-[(2S)-1-[2-cyano-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]acetamide has a molecular weight of 392.46 g/mol, XLogP of -0.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(2S)-1-[2-cyano-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]acetamide is sourced from PubChem (CID 165384308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).