4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]butanamide

C27H51N5O8 — CID 129288481

IUPAC4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]butanamide
SMILESC[C@@H]1CO[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CCC=C(CNCC(O)CCCN)O3)[C@@H](N)C[C@H]2NC(=O)CCCN)[C@H](O)C1
InChIInChI=1S/C27H51N5O8/c1-16-11-21(34)27(37-15-16)40-26-20(32-22(35)7-4-10-29)12-19(30)25(24(26)36)39-23-8-2-6-18(38-23)14-31-13-17(33)5-3-9-28/h6,16-17,19-21,23-27,31,33-34,36H,2-5,7-15,28-30H2,1H3,(H,32,35)/t16-,17?,19-,20+,21+,23+,24-,25+,26-,27+/m0/s1
InChIKeyMFDADHUGKFEHNJ-XWJJFRCZSA-N
MW573.73 g/mol
LogP-1.47
Rot. Bonds15

About 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]butanamide

4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]butanamide (PubChem CID 129288481) has the molecular formula C27H51N5O8 and a molecular weight of 573.73 g/mol. Its IUPAC name is 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]butanamide.

Molecular Properties

Compound Name4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]butanamide
PubChem CID129288481
Molecular FormulaC27H51N5O8
Molecular Weight573.73 g/mol
Exact Mass573.37
IUPAC Name4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]butanamide
SMILESC[C@@H]1CO[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CCC=C(CNCC(O)CCCN)O3)[C@@H](N)C[C@H]2NC(=O)CCCN)[C@H](O)C1
InChIInChI=1S/C27H51N5O8/c1-16-11-21(34)27(37-15-16)40-26-20(32-22(35)7-4-10-29)12-19(30)25(24(26)36)39-23-8-2-6-18(38-23)14-31-13-17(33)5-3-9-28/h6,16-17,19-21,23-27,31,33-34,36H,2-5,7-15,28-30H2,1H3,(H,32,35)/t16-,17?,19-,20+,21+,23+,24-,25+,26-,27+/m0/s1
InChIKeyMFDADHUGKFEHNJ-XWJJFRCZSA-N
XLogP-1.47
TPSA216.80 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 5-1.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]butanamide?
The IUPAC name of 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]butanamide (CID 129288481) is 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]butanamide.
What is the SMILES notation for 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]butanamide?
The canonical SMILES for 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]butanamide is C[C@@H]1CO[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CCC=C(CNCC(O)CCCN)O3)[C@@H](N)C[C@H]2NC(=O)CCCN)[C@H](O)C1.
What is the InChIKey of 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]butanamide?
The InChIKey is MFDADHUGKFEHNJ-XWJJFRCZSA-N. The full InChI is InChI=1S/C27H51N5O8/c1-16-11-21(34)27(37-15-16)40-26-20(32-22(35)7-4-10-29)12-19(30)25(24(26)36)39-23-8-2-6-18(38-23)14-31-13-17(33)5-3-9-28/h6,16-17,19-21,23-27,31,33-34,36H,2-5,7-15,28-30H2,1H3,(H,32,35)/t16-,17?,19-,20+,21+,23+,24-,25+,26-,27+/m0/s1.
What are the key properties of 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]butanamide?
4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]butanamide has a molecular weight of 573.73 g/mol, XLogP of -1.47, 15 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]butanamide is sourced from PubChem (CID 129288481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).