(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C17H33N5O3 — CID 15947641

IUPAC(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)CN)C(C)(C)C
InChIInChI=1S/C17H33N5O3/c1-11(19-5)15(24)21-14(17(2,3)4)16(25)22-8-6-7-12(22)10-20-13(23)9-18/h11-12,14,19H,6-10,18H2,1-5H3,(H,20,23)(H,21,24)/t11-,12-,14+/m0/s1
InChIKeyDQYSPHJDHBTFIE-SGMGOOAPSA-N
MW355.48 g/mol
LogP-0.81
Rot. Bonds7

About (2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 15947641) has the molecular formula C17H33N5O3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID15947641
Molecular FormulaC17H33N5O3
Molecular Weight355.48 g/mol
Exact Mass355.26
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)CN)C(C)(C)C
InChIInChI=1S/C17H33N5O3/c1-11(19-5)15(24)21-14(17(2,3)4)16(25)22-8-6-7-12(22)10-20-13(23)9-18/h11-12,14,19H,6-10,18H2,1-5H3,(H,20,23)(H,21,24)/t11-,12-,14+/m0/s1
InChIKeyDQYSPHJDHBTFIE-SGMGOOAPSA-N
XLogP-0.81
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 15947641) is (2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)CN)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is DQYSPHJDHBTFIE-SGMGOOAPSA-N. The full InChI is InChI=1S/C17H33N5O3/c1-11(19-5)15(24)21-14(17(2,3)4)16(25)22-8-6-7-12(22)10-20-13(23)9-18/h11-12,14,19H,6-10,18H2,1-5H3,(H,20,23)(H,21,24)/t11-,12-,14+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 355.48 g/mol, XLogP of -0.81, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 15947641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).