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

C25H46N10O9 — CID 44589065

IUPACN-(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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
SMILESCc1cn(CC(=O)N(CCN)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
InChIInChI=1S/C25H46N10O9/c1-11-8-35(25(42)33-23(11)41)10-16(37)34(5-2-26)9-15(36)31-3-4-32-18-19(38)12(28)6-13(29)22(18)44-24-17(30)21(40)20(39)14(7-27)43-24/h8,12-14,17-22,24,32,38-40H,2-7,9-10,26-30H2,1H3,(H,31,36)(H,33,41,42)/t12-,13+,14-,17-,18+,19+,20-,21-,22-,24-/m1/s1
InChIKeyGVUKQXXSNWPNSV-GRXPTWLPSA-N
MW630.70 g/mol
LogP-7.76
Rot. Bonds13

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-(5-methyl-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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide (PubChem CID 44589065) has the molecular formula C25H46N10O9 and a molecular weight of 630.70 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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
PubChem CID44589065
Molecular FormulaC25H46N10O9
Molecular Weight630.70 g/mol
Exact Mass630.34
IUPAC NameN-(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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
SMILESCc1cn(CC(=O)N(CCN)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
InChIInChI=1S/C25H46N10O9/c1-11-8-35(25(42)33-23(11)41)10-16(37)34(5-2-26)9-15(36)31-3-4-32-18-19(38)12(28)6-13(29)22(18)44-24-17(30)21(40)20(39)14(7-27)43-24/h8,12-14,17-22,24,32,38-40H,2-7,9-10,26-30H2,1H3,(H,31,36)(H,33,41,42)/t12-,13+,14-,17-,18+,19+,20-,21-,22-,24-/m1/s1
InChIKeyGVUKQXXSNWPNSV-GRXPTWLPSA-N
XLogP-7.76
TPSA325.55 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 5-7.76
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide with MolForge

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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-(5-methyl-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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide (CID 44589065) 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-(5-methyl-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-(5-methyl-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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide is Cc1cn(CC(=O)N(CCN)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-[[(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)acetamide?
The InChIKey is GVUKQXXSNWPNSV-GRXPTWLPSA-N. The full InChI is InChI=1S/C25H46N10O9/c1-11-8-35(25(42)33-23(11)41)10-16(37)34(5-2-26)9-15(36)31-3-4-32-18-19(38)12(28)6-13(29)22(18)44-24-17(30)21(40)20(39)14(7-27)43-24/h8,12-14,17-22,24,32,38-40H,2-7,9-10,26-30H2,1H3,(H,31,36)(H,33,41,42)/t12-,13+,14-,17-,18+,19+,20-,21-,22-,24-/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-(5-methyl-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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide has a molecular weight of 630.70 g/mol, XLogP of -7.76, 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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 44589065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).