1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide

C26H34N4O4 — CID 132534144

IUPAC1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide
SMILESC#CCNC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#C)cc1
InChIInChI=1S/C26H34N4O4/c1-7-13-27-25(33)21(15-17(3)4)29-23(31)19-9-11-20(12-10-19)24(32)30-22(16-18(5)6)26(34)28-14-8-2/h1-2,9-12,17-18,21-22H,13-16H2,3-6H3,(H,27,33)(H,28,34)(H,29,31)(H,30,32)/t21-,22-/m0/s1
InChIKeyPSHHVALOWITXLN-VXKWHMMOSA-N
MW466.58 g/mol
LogP1.47
Rot. Bonds12

About 1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide (PubChem CID 132534144) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide
PubChem CID132534144
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide
SMILESC#CCNC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#C)cc1
InChIInChI=1S/C26H34N4O4/c1-7-13-27-25(33)21(15-17(3)4)29-23(31)19-9-11-20(12-10-19)24(32)30-22(16-18(5)6)26(34)28-14-8-2/h1-2,9-12,17-18,21-22H,13-16H2,3-6H3,(H,27,33)(H,28,34)(H,29,31)(H,30,32)/t21-,22-/m0/s1
InChIKeyPSHHVALOWITXLN-VXKWHMMOSA-N
XLogP1.47
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]benzamide
CID 46700845
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxybenzamide
CID 18186637
4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 57003366
(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119361717
2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119188047
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
CID 78975427
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
4-chloro-N-[(2R)-4-methyl-1-oxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentan-2-yl]benzamide
CID 9300609
4-chloro-N-[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]benzamide
CID 55334565
(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
CID 971688
(2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid
CID 119361961

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide (CID 132534144) is 1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide is C#CCNC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#C)cc1.
What is the InChIKey of 1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide?
The InChIKey is PSHHVALOWITXLN-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-7-13-27-25(33)21(15-17(3)4)29-23(31)19-9-11-20(12-10-19)24(32)30-22(16-18(5)6)26(34)28-14-8-2/h1-2,9-12,17-18,21-22H,13-16H2,3-6H3,(H,27,33)(H,28,34)(H,29,31)(H,30,32)/t21-,22-/m0/s1.
What are the key properties of 1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide has a molecular weight of 466.58 g/mol, XLogP of 1.47, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 132534144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).