(2S)-2-amino-N-[(2S)-1-[[(2R,3S,4R,5R,6R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-1-oxopropan-2-yl]propanamide

C24H46N6O13 — CID 90663280

About (2S)-2-amino-N-[(2S)-1-[[(2R,3S,4R,5R,6R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-1-oxopropan-2-yl]propanamide

(2S)-2-amino-N-[(2S)-1-[[(2R,3S,4R,5R,6R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-1-oxopropan-2-yl]propanamide (PubChem CID 90663280) has the molecular formula C24H46N6O13 and a molecular weight of 626.66 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2R,3S,4R,5R,6R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-1-oxopropan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-1-[[(2R,3S,4R,5R,6R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-1-oxopropan-2-yl]propanamide
• PubChem CID: 90663280
• Molecular Formula: C24H46N6O13
• Molecular Weight: 626.66 g/mol
• Exact Mass: 626.31
• IUPAC Name: (2S)-2-amino-N-[(2S)-1-[[(2R,3S,4R,5R,6R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-1-oxopropan-2-yl]propanamide
• SMILES: C[C@H](N)C(=O)N[C@@H](C)C(=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](N)[C@@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C24H46N6O13/c1-6(25)21(38)30-7(2)22(39)29-4-10-14(33)16(35)17(36)24(40-10)43-20-9(27)3-8(26)19(18(20)37)42-23-15(34)12(28)13(32)11(5-31)41-23/h6-20,23-24,31-37H,3-5,25-28H2,1-2H3,(H,29,39)(H,30,38)/t6-,7-,8+,9-,10+,11-,12-,13+,14+,15-,16+,17+,18-,19-,20+,23+,24+/m0/s1
• InChIKey: UXISJXGPBWXXDC-FCFSDWEDSA-N
• XLogP: -8.28
• TPSA: 340.81 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.66
LogP ≤ 5	-8.28
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2R,3S,4R,5R,6R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-1-oxopropan-2-yl]propanamide?

The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2R,3S,4R,5R,6R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-1-oxopropan-2-yl]propanamide (CID 90663280) is (2S)-2-amino-N-[(2S)-1-[[(2R,3S,4R,5R,6R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-1-oxopropan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(2R,3S,4R,5R,6R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-1-oxopropan-2-yl]propanamide?

The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(2R,3S,4R,5R,6R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-1-oxopropan-2-yl]propanamide is C[C@H](N)C(=O)N[C@@H](C)C(=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](N)[C@@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(2R,3S,4R,5R,6R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-1-oxopropan-2-yl]propanamide?

The InChIKey is UXISJXGPBWXXDC-FCFSDWEDSA-N. The full InChI is InChI=1S/C24H46N6O13/c1-6(25)21(38)30-7(2)22(39)29-4-10-14(33)16(35)17(36)24(40-10)43-20-9(27)3-8(26)19(18(20)37)42-23-15(34)12(28)13(32)11(5-31)41-23/h6-20,23-24,31-37H,3-5,25-28H2,1-2H3,(H,29,39)(H,30,38)/t6-,7-,8+,9-,10+,11-,12-,13+,14+,15-,16+,17+,18-,19-,20+,23+,24+/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(2R,3S,4R,5R,6R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-1-oxopropan-2-yl]propanamide?

(2S)-2-amino-N-[(2S)-1-[[(2R,3S,4R,5R,6R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-1-oxopropan-2-yl]propanamide has a molecular weight of 626.66 g/mol, XLogP of -8.28, 10 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-1-[[(2R,3S,4R,5R,6R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 90663280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).