N-(2-aminoethyl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide

C24H44N10O9 — CID 44589066

About N-(2-aminoethyl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide

N-(2-aminoethyl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide (PubChem CID 44589066) has the molecular formula C24H44N10O9 and a molecular weight of 616.68 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
• PubChem CID: 44589066
• Molecular Formula: C24H44N10O9
• Molecular Weight: 616.68 g/mol
• Exact Mass: 616.33
• IUPAC Name: N-(2-aminoethyl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
• SMILES: NCCN(CC(=O)NCCN[C@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C24H44N10O9/c25-2-6-33(16(37)10-34-5-1-14(35)32-24(34)41)9-15(36)30-3-4-31-18-19(38)11(27)7-12(28)22(18)43-23-17(29)21(40)20(39)13(8-26)42-23/h1,5,11-13,17-23,31,38-40H,2-4,6-10,25-29H2,(H,30,36)(H,32,35,41)/t11-,12+,13-,17-,18+,19+,20-,21-,22-,23-/m1/s1
• InChIKey: DWHDGQUZCUONDH-XPXIWIMHSA-N
• XLogP: -8.06
• TPSA: 325.55 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.68
LogP ≤ 5	-8.06
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide?

The IUPAC name of N-(2-aminoethyl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide (CID 44589066) is N-(2-aminoethyl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide.

What is the SMILES notation for N-(2-aminoethyl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide?

The canonical SMILES for N-(2-aminoethyl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide is NCCN(CC(=O)NCCN[C@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N)C(=O)Cn1ccc(=O)[nH]c1=O.

What is the InChIKey of N-(2-aminoethyl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide?

The InChIKey is DWHDGQUZCUONDH-XPXIWIMHSA-N. The full InChI is InChI=1S/C24H44N10O9/c25-2-6-33(16(37)10-34-5-1-14(35)32-24(34)41)9-15(36)30-3-4-31-18-19(38)11(27)7-12(28)22(18)43-23-17(29)21(40)20(39)13(8-26)42-23/h1,5,11-13,17-23,31,38-40H,2-4,6-10,25-29H2,(H,30,36)(H,32,35,41)/t11-,12+,13-,17-,18+,19+,20-,21-,22-,23-/m1/s1.

What are the key properties of N-(2-aminoethyl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide?

N-(2-aminoethyl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide has a molecular weight of 616.68 g/mol, XLogP of -8.06, 13 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 44589066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).