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

C24H43N11O9 — CID 146000607

IUPACN-[[(2R,4R,5R,6R)-5-amino-6-[(2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESNC(N)=NCCCC(NC(=O)Cn1ccc(N)nc1=O)C(=O)NC[C@H]1O[C@H](OC2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)C1O
InChIInChI=1S/C24H43N11O9/c25-9-6-10(26)20(19(40)16(9)37)44-22-15(28)18(39)17(38)12(43-22)7-32-21(41)11(2-1-4-31-23(29)30)33-14(36)8-35-5-3-13(27)34-24(35)42/h3,5,9-12,15-20,22,37-40H,1-2,4,6-8,25-26,28H2,(H,32,41)(H,33,36)(H2,27,34,42)(H4,29,30,31)/t9-,10+,11?,12-,15-,16+,17?,18-,19-,20?,22-/m1/s1
InChIKeyLXFOLROLXCADFJ-RDHSZSDCSA-N
MW629.68 g/mol
LogP-7.58
Rot. Bonds12

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

N-[[(2R,4R,5R,6R)-5-amino-6-[(2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 146000607) has the molecular formula C24H43N11O9 and a molecular weight of 629.68 g/mol. Its IUPAC name is N-[[(2R,4R,5R,6R)-5-amino-6-[(2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound NameN-[[(2R,4R,5R,6R)-5-amino-6-[(2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide
PubChem CID146000607
Molecular FormulaC24H43N11O9
Molecular Weight629.68 g/mol
Exact Mass629.32
IUPAC NameN-[[(2R,4R,5R,6R)-5-amino-6-[(2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESNC(N)=NCCCC(NC(=O)Cn1ccc(N)nc1=O)C(=O)NC[C@H]1O[C@H](OC2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)C1O
InChIInChI=1S/C24H43N11O9/c25-9-6-10(26)20(19(40)16(9)37)44-22-15(28)18(39)17(38)12(43-22)7-32-21(41)11(2-1-4-31-23(29)30)33-14(36)8-35-5-3-13(27)34-24(35)42/h3,5,9-12,15-20,22,37-40H,1-2,4,6-8,25-26,28H2,(H,32,41)(H,33,36)(H2,27,34,42)(H4,29,30,31)/t9-,10+,11?,12-,15-,16+,17?,18-,19-,20?,22-/m1/s1
InChIKeyLXFOLROLXCADFJ-RDHSZSDCSA-N
XLogP-7.58
TPSA360.95 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500629.68
LogP ≤ 5-7.58
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4R,5R,6R)-5-amino-6-[(2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of N-[[(2R,4R,5R,6R)-5-amino-6-[(2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 146000607) is N-[[(2R,4R,5R,6R)-5-amino-6-[(2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for N-[[(2R,4R,5R,6R)-5-amino-6-[(2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for N-[[(2R,4R,5R,6R)-5-amino-6-[(2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide is NC(N)=NCCCC(NC(=O)Cn1ccc(N)nc1=O)C(=O)NC[C@H]1O[C@H](OC2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)C1O.
What is the InChIKey of N-[[(2R,4R,5R,6R)-5-amino-6-[(2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is LXFOLROLXCADFJ-RDHSZSDCSA-N. The full InChI is InChI=1S/C24H43N11O9/c25-9-6-10(26)20(19(40)16(9)37)44-22-15(28)18(39)17(38)12(43-22)7-32-21(41)11(2-1-4-31-23(29)30)33-14(36)8-35-5-3-13(27)34-24(35)42/h3,5,9-12,15-20,22,37-40H,1-2,4,6-8,25-26,28H2,(H,32,41)(H,33,36)(H2,27,34,42)(H4,29,30,31)/t9-,10+,11?,12-,15-,16+,17?,18-,19-,20?,22-/m1/s1.
What are the key properties of N-[[(2R,4R,5R,6R)-5-amino-6-[(2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide?
N-[[(2R,4R,5R,6R)-5-amino-6-[(2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 629.68 g/mol, XLogP of -7.58, 12 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4R,5R,6R)-5-amino-6-[(2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 146000607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).