N-(2-aminoethyl)-N-[2-[2-[[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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide

C36H60N14O13 — CID 44589068

About N-(2-aminoethyl)-N-[2-[2-[[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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide

N-(2-aminoethyl)-N-[2-[2-[[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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide (PubChem CID 44589068) has the molecular formula C36H60N14O13 and a molecular weight of 896.96 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[2-[2-[[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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-N-[2-[2-[[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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
• PubChem CID: 44589068
• Molecular Formula: C36H60N14O13
• Molecular Weight: 896.96 g/mol
• Exact Mass: 896.45
• IUPAC Name: N-(2-aminoethyl)-N-[2-[2-[[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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
• SMILES: Cc1cn(CC(=O)N(CCN)CC(=O)NCCN(CC(=O)NCCN[C@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)C(=O)Cn2cc(C)c(=O)[nH]c2=O)c(=O)[nH]c1=O
• InChI: InChI=1S/C36H60N14O13/c1-17-11-49(35(60)45-32(17)58)15-24(53)47(7-3-37)13-23(52)43-6-8-48(25(54)16-50-12-18(2)33(59)46-36(50)61)14-22(51)42-4-5-44-27-28(55)19(39)9-20(40)31(27)63-34-26(41)30(57)29(56)21(10-38)62-34/h11-12,19-21,26-31,34,44,55-57H,3-10,13-16,37-41H2,1-2H3,(H,42,51)(H,43,52)(H,45,58,60)(H,46,59,61)/t19-,20+,21-,26-,27+,28+,29-,30-,31-,34-/m1/s1
• InChIKey: OIUKVUQRGPRYSN-ZBXSFHMTSA-N
• XLogP: -9.95
• TPSA: 429.82 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.96
LogP ≤ 5	-9.95
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

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-[[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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide?

The IUPAC name of N-(2-aminoethyl)-N-[2-[2-[[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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide (CID 44589068) is N-(2-aminoethyl)-N-[2-[2-[[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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide.

What is the SMILES notation for N-(2-aminoethyl)-N-[2-[2-[[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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide?

The canonical SMILES for N-(2-aminoethyl)-N-[2-[2-[[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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide is Cc1cn(CC(=O)N(CCN)CC(=O)NCCN(CC(=O)NCCN[C@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)C(=O)Cn2cc(C)c(=O)[nH]c2=O)c(=O)[nH]c1=O.

What is the InChIKey of N-(2-aminoethyl)-N-[2-[2-[[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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide?

The InChIKey is OIUKVUQRGPRYSN-ZBXSFHMTSA-N. The full InChI is InChI=1S/C36H60N14O13/c1-17-11-49(35(60)45-32(17)58)15-24(53)47(7-3-37)13-23(52)43-6-8-48(25(54)16-50-12-18(2)33(59)46-36(50)61)14-22(51)42-4-5-44-27-28(55)19(39)9-20(40)31(27)63-34-26(41)30(57)29(56)21(10-38)62-34/h11-12,19-21,26-31,34,44,55-57H,3-10,13-16,37-41H2,1-2H3,(H,42,51)(H,43,52)(H,45,58,60)(H,46,59,61)/t19-,20+,21-,26-,27+,28+,29-,30-,31-,34-/m1/s1.

What are the key properties of N-(2-aminoethyl)-N-[2-[2-[[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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide?

N-(2-aminoethyl)-N-[2-[2-[[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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide has a molecular weight of 896.96 g/mol, XLogP of -9.95, 20 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-N-[2-[2-[[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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 44589068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).