(2S)-6-amino-N-[2-(hydroxymethylamino)-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-oxo-1H-pyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide

C24H37N7O6 — CID 170287588

About (2S)-6-amino-N-[2-(hydroxymethylamino)-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-oxo-1H-pyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide

(2S)-6-amino-N-[2-(hydroxymethylamino)-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-oxo-1H-pyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide (PubChem CID 170287588) has the molecular formula C24H37N7O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is (2S)-6-amino-N-[2-(hydroxymethylamino)-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-oxo-1H-pyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-N-[2-(hydroxymethylamino)-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-oxo-1H-pyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide
• PubChem CID: 170287588
• Molecular Formula: C24H37N7O6
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.28
• IUPAC Name: (2S)-6-amino-N-[2-(hydroxymethylamino)-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-oxo-1H-pyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide
• SMILES: CC(C)[C@H](NC(=O)CCCC#Cc1cnc(=O)[nH]c1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCO
• InChI: InChI=1S/C24H37N7O6/c1-16(2)21(31-19(33)10-5-3-4-8-17-12-27-24(37)28-13-17)23(36)30-18(9-6-7-11-25)22(35)26-14-20(34)29-15-32/h12-13,16,18,21,32H,3,5-7,9-11,14-15,25H2,1-2H3,(H,26,35)(H,29,34)(H,30,36)(H,31,33)(H,27,28,37)/t18-,21-/m0/s1
• InChIKey: IBUUQBQEVIQQKB-RXVVDRJESA-N
• XLogP: -1.77
• TPSA: 208.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[2-(hydroxymethylamino)-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-oxo-1H-pyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-N-[2-(hydroxymethylamino)-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-oxo-1H-pyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide (CID 170287588) is (2S)-6-amino-N-[2-(hydroxymethylamino)-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-oxo-1H-pyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-N-[2-(hydroxymethylamino)-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-oxo-1H-pyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-N-[2-(hydroxymethylamino)-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-oxo-1H-pyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide is CC(C)[C@H](NC(=O)CCCC#Cc1cnc(=O)[nH]c1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCO.

What is the InChIKey of (2S)-6-amino-N-[2-(hydroxymethylamino)-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-oxo-1H-pyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide?

The InChIKey is IBUUQBQEVIQQKB-RXVVDRJESA-N. The full InChI is InChI=1S/C24H37N7O6/c1-16(2)21(31-19(33)10-5-3-4-8-17-12-27-24(37)28-13-17)23(36)30-18(9-6-7-11-25)22(35)26-14-20(34)29-15-32/h12-13,16,18,21,32H,3,5-7,9-11,14-15,25H2,1-2H3,(H,26,35)(H,29,34)(H,30,36)(H,31,33)(H,27,28,37)/t18-,21-/m0/s1.

What are the key properties of (2S)-6-amino-N-[2-(hydroxymethylamino)-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-oxo-1H-pyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide?

(2S)-6-amino-N-[2-(hydroxymethylamino)-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-oxo-1H-pyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide has a molecular weight of 519.60 g/mol, XLogP of -1.77, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-[2-(hydroxymethylamino)-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-oxo-1H-pyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide is sourced from PubChem (CID 170287588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).