(2S)-4-amino-N-[(1R,3R,4S)-5-amino-4-[(2S,4R,5R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-[[(2S)-4-amino-2-hydroxybutanoyl]-(3-aminopropyl)amino]ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide

C25H52N8O10 — CID 58863034

About (2S)-4-amino-N-[(1R,3R,4S)-5-amino-4-[(2S,4R,5R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-[[(2S)-4-amino-2-hydroxybutanoyl]-(3-aminopropyl)amino]ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide

(2S)-4-amino-N-[(1R,3R,4S)-5-amino-4-[(2S,4R,5R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-[[(2S)-4-amino-2-hydroxybutanoyl]-(3-aminopropyl)amino]ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 58863034) has the molecular formula C25H52N8O10 and a molecular weight of 624.74 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,3R,4S)-5-amino-4-[(2S,4R,5R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-[[(2S)-4-amino-2-hydroxybutanoyl]-(3-aminopropyl)amino]ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-4-amino-N-[(1R,3R,4S)-5-amino-4-[(2S,4R,5R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-[[(2S)-4-amino-2-hydroxybutanoyl]-(3-aminopropyl)amino]ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide
• PubChem CID: 58863034
• Molecular Formula: C25H52N8O10
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.38
• IUPAC Name: (2S)-4-amino-N-[(1R,3R,4S)-5-amino-4-[(2S,4R,5R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-[[(2S)-4-amino-2-hydroxybutanoyl]-(3-aminopropyl)amino]ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide
• SMILES: NCCCN(CCOC1[C@@H](O)[C@@H](O[C@@H]2OC(CN)[C@H](O)[C@H](O)C2N)C(N)C[C@H]1NC(=O)[C@@H](O)CCN)C(=O)[C@@H](O)CCN
• InChI: InChI=1S/C25H52N8O10/c26-4-1-7-33(24(40)15(35)3-6-28)8-9-41-22-13(32-23(39)14(34)2-5-27)10-12(30)21(20(22)38)43-25-17(31)19(37)18(36)16(11-29)42-25/h12-22,25,34-38H,1-11,26-31H2,(H,32,39)/t12?,13-,14+,15+,16?,17?,18+,19-,20+,21+,22?,25+/m1/s1
• InChIKey: UAATUNRQPWOVKC-RNNRPHRBSA-N
• XLogP: -7.34
• TPSA: 334.37 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	-7.34
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[(1R,3R,4S)-5-amino-4-[(2S,4R,5R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-[[(2S)-4-amino-2-hydroxybutanoyl]-(3-aminopropyl)amino]ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The IUPAC name of (2S)-4-amino-N-[(1R,3R,4S)-5-amino-4-[(2S,4R,5R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-[[(2S)-4-amino-2-hydroxybutanoyl]-(3-aminopropyl)amino]ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide (CID 58863034) is (2S)-4-amino-N-[(1R,3R,4S)-5-amino-4-[(2S,4R,5R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-[[(2S)-4-amino-2-hydroxybutanoyl]-(3-aminopropyl)amino]ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide.

What is the SMILES notation for (2S)-4-amino-N-[(1R,3R,4S)-5-amino-4-[(2S,4R,5R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-[[(2S)-4-amino-2-hydroxybutanoyl]-(3-aminopropyl)amino]ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The canonical SMILES for (2S)-4-amino-N-[(1R,3R,4S)-5-amino-4-[(2S,4R,5R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-[[(2S)-4-amino-2-hydroxybutanoyl]-(3-aminopropyl)amino]ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide is NCCCN(CCOC1[C@@H](O)[C@@H](O[C@@H]2OC(CN)[C@H](O)[C@H](O)C2N)C(N)C[C@H]1NC(=O)[C@@H](O)CCN)C(=O)[C@@H](O)CCN.

What is the InChIKey of (2S)-4-amino-N-[(1R,3R,4S)-5-amino-4-[(2S,4R,5R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-[[(2S)-4-amino-2-hydroxybutanoyl]-(3-aminopropyl)amino]ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The InChIKey is UAATUNRQPWOVKC-RNNRPHRBSA-N. The full InChI is InChI=1S/C25H52N8O10/c26-4-1-7-33(24(40)15(35)3-6-28)8-9-41-22-13(32-23(39)14(34)2-5-27)10-12(30)21(20(22)38)43-25-17(31)19(37)18(36)16(11-29)42-25/h12-22,25,34-38H,1-11,26-31H2,(H,32,39)/t12?,13-,14+,15+,16?,17?,18+,19-,20+,21+,22?,25+/m1/s1.

What are the key properties of (2S)-4-amino-N-[(1R,3R,4S)-5-amino-4-[(2S,4R,5R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-[[(2S)-4-amino-2-hydroxybutanoyl]-(3-aminopropyl)amino]ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide?

(2S)-4-amino-N-[(1R,3R,4S)-5-amino-4-[(2S,4R,5R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-[[(2S)-4-amino-2-hydroxybutanoyl]-(3-aminopropyl)amino]ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 624.74 g/mol, XLogP of -7.34, 17 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-N-[(1R,3R,4S)-5-amino-4-[(2S,4R,5R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-[[(2S)-4-amino-2-hydroxybutanoyl]-(3-aminopropyl)amino]ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 58863034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).