(2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanamide

C25H44N8O10 — CID 15955902

IUPAC(2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanamide
SMILESCc1cn(CC(=O)N[C@@H](CCCCN)C(=O)NC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)[C@H](N)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C25H44N8O10/c1-10-8-33(25(41)32-22(10)39)9-15(34)31-13(4-2-3-5-26)23(40)30-7-14-18(36)19(37)16(29)24(42-14)43-21-12(28)6-11(27)17(35)20(21)38/h8,11-14,16-21,24,35-38H,2-7,9,26-29H2,1H3,(H,30,40)(H,31,34)(H,32,39,41)/t11-,12+,13+,14-,16-,17+,18-,19-,20-,21-,24-/m1/s1
InChIKeyYXZAQFFENBXYMI-CJCRZWEYSA-N
MW616.67 g/mol
LogP-6.49
Rot. Bonds12

About (2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanamide

(2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanamide (PubChem CID 15955902) has the molecular formula C25H44N8O10 and a molecular weight of 616.67 g/mol. Its IUPAC name is (2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanamide
PubChem CID15955902
Molecular FormulaC25H44N8O10
Molecular Weight616.67 g/mol
Exact Mass616.32
IUPAC Name(2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanamide
SMILESCc1cn(CC(=O)N[C@@H](CCCCN)C(=O)NC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)[C@H](N)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C25H44N8O10/c1-10-8-33(25(41)32-22(10)39)9-15(34)31-13(4-2-3-5-26)23(40)30-7-14-18(36)19(37)16(29)24(42-14)43-21-12(28)6-11(27)17(35)20(21)38/h8,11-14,16-21,24,35-38H,2-7,9,26-29H2,1H3,(H,30,40)(H,31,34)(H,32,39,41)/t11-,12+,13+,14-,16-,17+,18-,19-,20-,21-,24-/m1/s1
InChIKeyYXZAQFFENBXYMI-CJCRZWEYSA-N
XLogP-6.49
TPSA316.52 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.67
LogP ≤ 5-6.49
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanamide (CID 15955902) is (2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanamide is Cc1cn(CC(=O)N[C@@H](CCCCN)C(=O)NC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)[C@H](N)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanamide?
The InChIKey is YXZAQFFENBXYMI-CJCRZWEYSA-N. The full InChI is InChI=1S/C25H44N8O10/c1-10-8-33(25(41)32-22(10)39)9-15(34)31-13(4-2-3-5-26)23(40)30-7-14-18(36)19(37)16(29)24(42-14)43-21-12(28)6-11(27)17(35)20(21)38/h8,11-14,16-21,24,35-38H,2-7,9,26-29H2,1H3,(H,30,40)(H,31,34)(H,32,39,41)/t11-,12+,13+,14-,16-,17+,18-,19-,20-,21-,24-/m1/s1.
What are the key properties of (2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanamide?
(2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanamide has a molecular weight of 616.67 g/mol, XLogP of -6.49, 12 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanamide is sourced from PubChem (CID 15955902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).