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-(2,4-dioxopyrimidin-1-yl)acetamide

C35H58N14O13 — CID 44589071

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-(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-(2,4-dioxopyrimidin-1-yl)acetamide (PubChem CID 44589071) has the molecular formula C35H58N14O13 and a molecular weight of 882.93 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-(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-(2,4-dioxopyrimidin-1-yl)acetamide
• PubChem CID: 44589071
• Molecular Formula: C35H58N14O13
• Molecular Weight: 882.93 g/mol
• Exact Mass: 882.43
• 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-(2,4-dioxopyrimidin-1-yl)acetamide
• SMILES: Cc1cn(CC(=O)N(CCNC(=O)CN(CCN)C(=O)Cn2ccc(=O)[nH]c2=O)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)[nH]c1=O
• InChI: InChI=1S/C35H58N14O13/c1-17-12-49(35(60)45-32(17)58)16-25(54)47(9-6-42-23(52)13-46(8-3-36)24(53)15-48-7-2-21(50)44-34(48)59)14-22(51)41-4-5-43-27-28(55)18(38)10-19(39)31(27)62-33-26(40)30(57)29(56)20(11-37)61-33/h2,7,12,18-20,26-31,33,43,55-57H,3-6,8-11,13-16,36-40H2,1H3,(H,41,51)(H,42,52)(H,44,50,59)(H,45,58,60)/t18-,19+,20-,26-,27+,28+,29-,30-,31-,33-/m1/s1
• InChIKey: NABSNPYRQWDTDW-YYPNCJHFSA-N
• XLogP: -10.26
• TPSA: 429.82 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.93
LogP ≤ 5	-10.26
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-(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-(2,4-dioxopyrimidin-1-yl)acetamide (CID 44589071) 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-(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-(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-(2,4-dioxopyrimidin-1-yl)acetamide is Cc1cn(CC(=O)N(CCNC(=O)CN(CCN)C(=O)Cn2ccc(=O)[nH]c2=O)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)[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-(2,4-dioxopyrimidin-1-yl)acetamide?

The InChIKey is NABSNPYRQWDTDW-YYPNCJHFSA-N. The full InChI is InChI=1S/C35H58N14O13/c1-17-12-49(35(60)45-32(17)58)16-25(54)47(9-6-42-23(52)13-46(8-3-36)24(53)15-48-7-2-21(50)44-34(48)59)14-22(51)41-4-5-43-27-28(55)18(38)10-19(39)31(27)62-33-26(40)30(57)29(56)20(11-37)61-33/h2,7,12,18-20,26-31,33,43,55-57H,3-6,8-11,13-16,36-40H2,1H3,(H,41,51)(H,42,52)(H,44,50,59)(H,45,58,60)/t18-,19+,20-,26-,27+,28+,29-,30-,31-,33-/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-(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-(2,4-dioxopyrimidin-1-yl)acetamide has a molecular weight of 882.93 g/mol, XLogP of -10.26, 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-(2,4-dioxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 44589071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).