(2S)-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]-5-(diaminomethylideneamino)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanamide

C25H44N10O10 — CID 15955909

IUPAC(2S)-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]-5-(diaminomethylideneamino)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanamide
SMILESCc1cn(CC(=O)N[C@@H](CCCN=C(N)N)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/C25H44N10O10/c1-9-7-35(25(43)34-21(9)41)8-14(36)33-12(3-2-4-31-24(29)30)22(42)32-6-13-17(38)18(39)15(28)23(44-13)45-20-11(27)5-10(26)16(37)19(20)40/h7,10-13,15-20,23,37-40H,2-6,8,26-28H2,1H3,(H,32,42)(H,33,36)(H4,29,30,31)(H,34,41,43)/t10-,11+,12+,13-,15-,16+,17-,18-,19-,20-,23-/m1/s1
InChIKeyJOULSJGAEXSHBF-ALNZXQTHSA-N
MW644.69 g/mol
LogP-7.56
Rot. Bonds12

About (2S)-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]-5-(diaminomethylideneamino)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanamide

(2S)-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]-5-(diaminomethylideneamino)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanamide (PubChem CID 15955909) has the molecular formula C25H44N10O10 and a molecular weight of 644.69 g/mol. Its IUPAC name is (2S)-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]-5-(diaminomethylideneamino)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-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]-5-(diaminomethylideneamino)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanamide
PubChem CID15955909
Molecular FormulaC25H44N10O10
Molecular Weight644.69 g/mol
Exact Mass644.32
IUPAC Name(2S)-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]-5-(diaminomethylideneamino)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanamide
SMILESCc1cn(CC(=O)N[C@@H](CCCN=C(N)N)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/C25H44N10O10/c1-9-7-35(25(43)34-21(9)41)8-14(36)33-12(3-2-4-31-24(29)30)22(42)32-6-13-17(38)18(39)15(28)23(44-13)45-20-11(27)5-10(26)16(37)19(20)40/h7,10-13,15-20,23,37-40H,2-6,8,26-28H2,1H3,(H,32,42)(H,33,36)(H4,29,30,31)(H,34,41,43)/t10-,11+,12+,13-,15-,16+,17-,18-,19-,20-,23-/m1/s1
InChIKeyJOULSJGAEXSHBF-ALNZXQTHSA-N
XLogP-7.56
TPSA354.90 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.69
LogP ≤ 5-7.56
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-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]-5-(diaminomethylideneamino)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-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]-5-(diaminomethylideneamino)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanamide?
The IUPAC name of (2S)-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]-5-(diaminomethylideneamino)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanamide (CID 15955909) is (2S)-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]-5-(diaminomethylideneamino)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanamide.
What is the SMILES notation for (2S)-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]-5-(diaminomethylideneamino)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanamide?
The canonical SMILES for (2S)-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]-5-(diaminomethylideneamino)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanamide is Cc1cn(CC(=O)N[C@@H](CCCN=C(N)N)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)-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]-5-(diaminomethylideneamino)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanamide?
The InChIKey is JOULSJGAEXSHBF-ALNZXQTHSA-N. The full InChI is InChI=1S/C25H44N10O10/c1-9-7-35(25(43)34-21(9)41)8-14(36)33-12(3-2-4-31-24(29)30)22(42)32-6-13-17(38)18(39)15(28)23(44-13)45-20-11(27)5-10(26)16(37)19(20)40/h7,10-13,15-20,23,37-40H,2-6,8,26-28H2,1H3,(H,32,42)(H,33,36)(H4,29,30,31)(H,34,41,43)/t10-,11+,12+,13-,15-,16+,17-,18-,19-,20-,23-/m1/s1.
What are the key properties of (2S)-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]-5-(diaminomethylideneamino)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanamide?
(2S)-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]-5-(diaminomethylideneamino)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanamide has a molecular weight of 644.69 g/mol, XLogP of -7.56, 12 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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]-5-(diaminomethylideneamino)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanamide is sourced from PubChem (CID 15955909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).