[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-bis(carbamoylamino)-3-[(2S,3R,4S,5S,6R)-4-(carbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylurea

C22H40N8O15 — CID 11319783

About [(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-bis(carbamoylamino)-3-[(2S,3R,4S,5S,6R)-4-(carbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylurea

[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-bis(carbamoylamino)-3-[(2S,3R,4S,5S,6R)-4-(carbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylurea (PubChem CID 11319783) has the molecular formula C22H40N8O15 and a molecular weight of 656.60 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-bis(carbamoylamino)-3-[(2S,3R,4S,5S,6R)-4-(carbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylurea.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-bis(carbamoylamino)-3-[(2S,3R,4S,5S,6R)-4-(carbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylurea
• PubChem CID: 11319783
• Molecular Formula: C22H40N8O15
• Molecular Weight: 656.60 g/mol
• Exact Mass: 656.26
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-bis(carbamoylamino)-3-[(2S,3R,4S,5S,6R)-4-(carbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylurea
• SMILES: NC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](NC(N)=O)[C@H]3O)[C@H](NC(N)=O)C[C@@H]2NC(N)=O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C22H40N8O15/c23-19(38)27-2-6-10(33)12(35)13(36)18(42-6)45-16-5(29-21(25)40)1-4(28-20(24)39)15(14(16)37)44-17-11(34)8(30-22(26)41)9(32)7(3-31)43-17/h4-18,31-37H,1-3H2,(H3,23,27,38)(H3,24,28,39)(H3,25,29,40)(H3,26,30,41)/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1
• InChIKey: LJZKHIXLKRHEIC-NOAMYHISSA-N
• XLogP: -8.45
• TPSA: 399.01 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.60
LogP ≤ 5	-8.45
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-bis(carbamoylamino)-3-[(2S,3R,4S,5S,6R)-4-(carbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylurea?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-bis(carbamoylamino)-3-[(2S,3R,4S,5S,6R)-4-(carbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylurea (CID 11319783) is [(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-bis(carbamoylamino)-3-[(2S,3R,4S,5S,6R)-4-(carbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylurea.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-bis(carbamoylamino)-3-[(2S,3R,4S,5S,6R)-4-(carbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylurea?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-bis(carbamoylamino)-3-[(2S,3R,4S,5S,6R)-4-(carbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylurea is NC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](NC(N)=O)[C@H]3O)[C@H](NC(N)=O)C[C@@H]2NC(N)=O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-bis(carbamoylamino)-3-[(2S,3R,4S,5S,6R)-4-(carbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylurea?

The InChIKey is LJZKHIXLKRHEIC-NOAMYHISSA-N. The full InChI is InChI=1S/C22H40N8O15/c23-19(38)27-2-6-10(33)12(35)13(36)18(42-6)45-16-5(29-21(25)40)1-4(28-20(24)39)15(14(16)37)44-17-11(34)8(30-22(26)41)9(32)7(3-31)43-17/h4-18,31-37H,1-3H2,(H3,23,27,38)(H3,24,28,39)(H3,25,29,40)(H3,26,30,41)/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-bis(carbamoylamino)-3-[(2S,3R,4S,5S,6R)-4-(carbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylurea?

[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-bis(carbamoylamino)-3-[(2S,3R,4S,5S,6R)-4-(carbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylurea has a molecular weight of 656.60 g/mol, XLogP of -8.45, 10 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-bis(carbamoylamino)-3-[(2S,3R,4S,5S,6R)-4-(carbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylurea is sourced from PubChem (CID 11319783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).