(3S)-N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]-N-methyldiazinane-3-carboxamide

About (3S)-N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]-N-methyldiazinane-3-carboxamide

(3S)-N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]-N-methyldiazinane-3-carboxamide (PubChem CID 126629834) has the molecular formula C26H37N5O4 and a molecular weight of 483.61 g/mol. Its IUPAC name is (3S)-N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]-N-methyldiazinane-3-carboxamide.

Molecular Properties

Compound Name	(3S)-N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]-N-methyldiazinane-3-carboxamide
PubChem CID	126629834
Molecular Formula	C26H37N5O4
Molecular Weight	483.61 g/mol
Exact Mass	483.28
IUPAC Name	(3S)-N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]-N-methyldiazinane-3-carboxamide
SMILES	C=Cc1ccc2c(c1)[C@H](N(C)C(=O)[C@@H]1CCCN(C(=O)[C@H](C)NC(=O)[C@@H](NC=O)C(C)C)N1)CC2
InChI	InChI=1S/C26H37N5O4/c1-6-18-9-10-19-11-12-22(20(19)14-18)30(5)26(35)21-8-7-13-31(29-21)25(34)17(4)28-24(33)23(16(2)3)27-15-32/h6,9-10,14-17,21-23,29H,1,7-8,11-13H2,2-5H3,(H,27,32)(H,28,33)/t17-,21-,22+,23-/m0/s1
InChIKey	GXKYHOVLSVBNJG-QMZRJTEUSA-N
XLogP	1.55
TPSA	110.85 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]-N-methyldiazinane-3-carboxamide?

The IUPAC name of (3S)-N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]-N-methyldiazinane-3-carboxamide (CID 126629834) is (3S)-N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]-N-methyldiazinane-3-carboxamide.

What is the SMILES notation for (3S)-N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]-N-methyldiazinane-3-carboxamide?

The canonical SMILES for (3S)-N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]-N-methyldiazinane-3-carboxamide is C=Cc1ccc2c(c1)[C@H](N(C)C(=O)[C@@H]1CCCN(C(=O)[C@H](C)NC(=O)[C@@H](NC=O)C(C)C)N1)CC2.

What is the InChIKey of (3S)-N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]-N-methyldiazinane-3-carboxamide?

The InChIKey is GXKYHOVLSVBNJG-QMZRJTEUSA-N. The full InChI is InChI=1S/C26H37N5O4/c1-6-18-9-10-19-11-12-22(20(19)14-18)30(5)26(35)21-8-7-13-31(29-21)25(34)17(4)28-24(33)23(16(2)3)27-15-32/h6,9-10,14-17,21-23,29H,1,7-8,11-13H2,2-5H3,(H,27,32)(H,28,33)/t17-,21-,22+,23-/m0/s1.

What are the key properties of (3S)-N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]-N-methyldiazinane-3-carboxamide?

(3S)-N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]-N-methyldiazinane-3-carboxamide has a molecular weight of 483.61 g/mol, XLogP of 1.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]-N-methyldiazinane-3-carboxamide is sourced from PubChem (CID 126629834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).