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-(2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide

C34H56N14O13 — CID 44589069

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-(2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(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-(2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide (PubChem CID 44589069) has the molecular formula C34H56N14O13 and a molecular weight of 868.91 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-(2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(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-(2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
• PubChem CID: 44589069
• Molecular Formula: C34H56N14O13
• Molecular Weight: 868.91 g/mol
• Exact Mass: 868.42
• 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-(2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
• SMILES: NCCN(CC(=O)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)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C34H56N14O13/c35-3-9-45(24(53)15-47-7-1-20(49)43-33(47)58)13-23(52)41-6-10-46(25(54)16-48-8-2-21(50)44-34(48)59)14-22(51)40-4-5-42-27-28(55)17(37)11-18(38)31(27)61-32-26(39)30(57)29(56)19(12-36)60-32/h1-2,7-8,17-19,26-32,42,55-57H,3-6,9-16,35-39H2,(H,40,51)(H,41,52)(H,43,49,58)(H,44,50,59)/t17-,18+,19-,26-,27+,28+,29-,30-,31-,32-/m1/s1
• InChIKey: NPLIDAHRIPRAFV-XXIPBUGOSA-N
• XLogP: -10.57
• TPSA: 429.82 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.91
LogP ≤ 5	-10.57
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-(2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(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-(2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide (CID 44589069) 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-(2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(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-(2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(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-(2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide is NCCN(CC(=O)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)C(=O)Cn1ccc(=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-(2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide?

The InChIKey is NPLIDAHRIPRAFV-XXIPBUGOSA-N. The full InChI is InChI=1S/C34H56N14O13/c35-3-9-45(24(53)15-47-7-1-20(49)43-33(47)58)13-23(52)41-6-10-46(25(54)16-48-8-2-21(50)44-34(48)59)14-22(51)40-4-5-42-27-28(55)17(37)11-18(38)31(27)61-32-26(39)30(57)29(56)19(12-36)60-32/h1-2,7-8,17-19,26-32,42,55-57H,3-6,9-16,35-39H2,(H,40,51)(H,41,52)(H,43,49,58)(H,44,50,59)/t17-,18+,19-,26-,27+,28+,29-,30-,31-,32-/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-(2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(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-(2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide has a molecular weight of 868.91 g/mol, XLogP of -10.57, 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-(2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 44589069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).