(2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-(diaminomethylideneamino)-2-hydroxybutanamide

C28H53N9O13 — CID 89037133

About (2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-(diaminomethylideneamino)-2-hydroxybutanamide

(2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-(diaminomethylideneamino)-2-hydroxybutanamide (PubChem CID 89037133) has the molecular formula C28H53N9O13 and a molecular weight of 723.78 g/mol. Its IUPAC name is (2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-(diaminomethylideneamino)-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-(diaminomethylideneamino)-2-hydroxybutanamide
• PubChem CID: 89037133
• Molecular Formula: C28H53N9O13
• Molecular Weight: 723.78 g/mol
• Exact Mass: 723.38
• IUPAC Name: (2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-(diaminomethylideneamino)-2-hydroxybutanamide
• SMILES: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](NC(=O)[C@@H](O)CCN=C(N)N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)C=C[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C28H53N9O13/c29-6-9-1-2-10(31)25(45-9)48-21-11(32)5-12(37-24(44)13(39)3-4-36-28(34)35)17(40)23(21)50-27-20(43)22(15(8-38)47-27)49-26-16(33)19(42)18(41)14(7-30)46-26/h1-2,9-23,25-27,38-43H,3-8,29-33H2,(H,37,44)(H4,34,35,36)/t9-,10+,11-,12+,13-,14-,15+,16+,17-,18+,19+,20+,21+,22+,23+,25+,26+,27-/m0/s1
• InChIKey: IFZMXCJCZLOULB-HZCCJYCRSA-N
• XLogP: -8.88
• TPSA: 400.36 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.78
LogP ≤ 5	-8.88
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-(diaminomethylideneamino)-2-hydroxybutanamide?

The IUPAC name of (2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-(diaminomethylideneamino)-2-hydroxybutanamide (CID 89037133) is (2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-(diaminomethylideneamino)-2-hydroxybutanamide.

What is the SMILES notation for (2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-(diaminomethylideneamino)-2-hydroxybutanamide?

The canonical SMILES for (2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-(diaminomethylideneamino)-2-hydroxybutanamide is NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](NC(=O)[C@@H](O)CCN=C(N)N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)C=C[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-(diaminomethylideneamino)-2-hydroxybutanamide?

The InChIKey is IFZMXCJCZLOULB-HZCCJYCRSA-N. The full InChI is InChI=1S/C28H53N9O13/c29-6-9-1-2-10(31)25(45-9)48-21-11(32)5-12(37-24(44)13(39)3-4-36-28(34)35)17(40)23(21)50-27-20(43)22(15(8-38)47-27)49-26-16(33)19(42)18(41)14(7-30)46-26/h1-2,9-23,25-27,38-43H,3-8,29-33H2,(H,37,44)(H4,34,35,36)/t9-,10+,11-,12+,13-,14-,15+,16+,17-,18+,19+,20+,21+,22+,23+,25+,26+,27-/m0/s1.

What are the key properties of (2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-(diaminomethylideneamino)-2-hydroxybutanamide?

(2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-(diaminomethylideneamino)-2-hydroxybutanamide has a molecular weight of 723.78 g/mol, XLogP of -8.88, 14 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-(diaminomethylideneamino)-2-hydroxybutanamide is sourced from PubChem (CID 89037133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).