N-[(2S)-1-[[(Z,2R)-4-amino-3-(methyliminomethyl)but-3-en-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide;molecular hydrogen

C26H39FN6O2 — CID 178157990

IUPACN-[(2S)-1-[[(Z,2R)-4-amino-3-(methyliminomethyl)but-3-en-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide;molecular hydrogen
SMILESC/N=C/C(=C\N)[C@@H](C)NC(=O)[C@H](CC1CCCC1)NC(=O)c1cccc(Nc2ccncc2F)c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C26H33FN6O2.3H2/c1-17(20(14-28)15-29-2)31-26(35)24(12-18-6-3-4-7-18)33-25(34)19-8-5-9-21(13-19)32-23-10-11-30-16-22(23)27;;;/h5,8-11,13-18,24H,3-4,6-7,12,28H2,1-2H3,(H,30,32)(H,31,35)(H,33,34);3*1H/b20-14+,29-15+;;;/t17-,24+;;;/m1.../s1
InChIKeyNIJLCPCOPZVKAY-DUKZRMEISA-N
MW486.64 g/mol
LogP4.43
Rot. Bonds10

About N-[(2S)-1-[[(Z,2R)-4-amino-3-(methyliminomethyl)but-3-en-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide;molecular hydrogen

N-[(2S)-1-[[(Z,2R)-4-amino-3-(methyliminomethyl)but-3-en-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide;molecular hydrogen (PubChem CID 178157990) has the molecular formula C26H39FN6O2 and a molecular weight of 486.64 g/mol. Its IUPAC name is N-[(2S)-1-[[(Z,2R)-4-amino-3-(methyliminomethyl)but-3-en-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide;molecular hydrogen.

Molecular Properties

Compound NameN-[(2S)-1-[[(Z,2R)-4-amino-3-(methyliminomethyl)but-3-en-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide;molecular hydrogen
PubChem CID178157990
Molecular FormulaC26H39FN6O2
Molecular Weight486.64 g/mol
Exact Mass486.31
IUPAC NameN-[(2S)-1-[[(Z,2R)-4-amino-3-(methyliminomethyl)but-3-en-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide;molecular hydrogen
SMILESC/N=C/C(=C\N)[C@@H](C)NC(=O)[C@H](CC1CCCC1)NC(=O)c1cccc(Nc2ccncc2F)c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C26H33FN6O2.3H2/c1-17(20(14-28)15-29-2)31-26(35)24(12-18-6-3-4-7-18)33-25(34)19-8-5-9-21(13-19)32-23-10-11-30-16-22(23)27;;;/h5,8-11,13-18,24H,3-4,6-7,12,28H2,1-2H3,(H,30,32)(H,31,35)(H,33,34);3*1H/b20-14+,29-15+;;;/t17-,24+;;;/m1.../s1
InChIKeyNIJLCPCOPZVKAY-DUKZRMEISA-N
XLogP4.43
TPSA121.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(Z,2R)-4-amino-3-(methyliminomethyl)but-3-en-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide;molecular hydrogen?
The IUPAC name of N-[(2S)-1-[[(Z,2R)-4-amino-3-(methyliminomethyl)but-3-en-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide;molecular hydrogen (CID 178157990) is N-[(2S)-1-[[(Z,2R)-4-amino-3-(methyliminomethyl)but-3-en-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide;molecular hydrogen.
What is the SMILES notation for N-[(2S)-1-[[(Z,2R)-4-amino-3-(methyliminomethyl)but-3-en-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide;molecular hydrogen?
The canonical SMILES for N-[(2S)-1-[[(Z,2R)-4-amino-3-(methyliminomethyl)but-3-en-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide;molecular hydrogen is C/N=C/C(=C\N)[C@@H](C)NC(=O)[C@H](CC1CCCC1)NC(=O)c1cccc(Nc2ccncc2F)c1.[H][H].[H][H].[H][H].
What is the InChIKey of N-[(2S)-1-[[(Z,2R)-4-amino-3-(methyliminomethyl)but-3-en-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide;molecular hydrogen?
The InChIKey is NIJLCPCOPZVKAY-DUKZRMEISA-N. The full InChI is InChI=1S/C26H33FN6O2.3H2/c1-17(20(14-28)15-29-2)31-26(35)24(12-18-6-3-4-7-18)33-25(34)19-8-5-9-21(13-19)32-23-10-11-30-16-22(23)27;;;/h5,8-11,13-18,24H,3-4,6-7,12,28H2,1-2H3,(H,30,32)(H,31,35)(H,33,34);3*1H/b20-14+,29-15+;;;/t17-,24+;;;/m1.../s1.
What are the key properties of N-[(2S)-1-[[(Z,2R)-4-amino-3-(methyliminomethyl)but-3-en-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide;molecular hydrogen?
N-[(2S)-1-[[(Z,2R)-4-amino-3-(methyliminomethyl)but-3-en-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide;molecular hydrogen has a molecular weight of 486.64 g/mol, XLogP of 4.43, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(Z,2R)-4-amino-3-(methyliminomethyl)but-3-en-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide;molecular hydrogen is sourced from PubChem (CID 178157990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).