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

C28H51N5O7 — CID 129288361

IUPAC4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclobutylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide
SMILESCN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CCC=C(CNCC4CCC4)O3)[C@@H](N)C[C@H]2NC(=O)CCCN)OC[C@H]1C
InChIInChI=1S/C28H51N5O7/c1-16-15-37-28(24(35)23(16)31-2)40-27-20(33-21(34)9-5-11-29)12-19(30)26(25(27)36)39-22-10-4-8-18(38-22)14-32-13-17-6-3-7-17/h8,16-17,19-20,22-28,31-32,35-36H,3-7,9-15,29-30H2,1-2H3,(H,33,34)/t16-,19+,20-,22-,23+,24-,25+,26-,27+,28-/m1/s1
InChIKeyYQBJERGJZDYJDZ-BNCUOJMQSA-N
MW569.74 g/mol
LogP-0.58
Rot. Bonds13

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

4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclobutylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide (PubChem CID 129288361) has the molecular formula C28H51N5O7 and a molecular weight of 569.74 g/mol. Its IUPAC name is 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclobutylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide.

Molecular Properties

Compound Name4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclobutylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide
PubChem CID129288361
Molecular FormulaC28H51N5O7
Molecular Weight569.74 g/mol
Exact Mass569.38
IUPAC Name4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclobutylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide
SMILESCN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CCC=C(CNCC4CCC4)O3)[C@@H](N)C[C@H]2NC(=O)CCCN)OC[C@H]1C
InChIInChI=1S/C28H51N5O7/c1-16-15-37-28(24(35)23(16)31-2)40-27-20(33-21(34)9-5-11-29)12-19(30)26(25(27)36)39-22-10-4-8-18(38-22)14-32-13-17-6-3-7-17/h8,16-17,19-20,22-28,31-32,35-36H,3-7,9-15,29-30H2,1-2H3,(H,33,34)/t16-,19+,20-,22-,23+,24-,25+,26-,27+,28-/m1/s1
InChIKeyYQBJERGJZDYJDZ-BNCUOJMQSA-N
XLogP-0.58
TPSA182.58 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500569.74
LogP ≤ 5-0.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclobutylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-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-[(cyclobutylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide?
The IUPAC name of 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclobutylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide (CID 129288361) is 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclobutylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide.
What is the SMILES notation for 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclobutylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide?
The canonical SMILES for 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclobutylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide is CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CCC=C(CNCC4CCC4)O3)[C@@H](N)C[C@H]2NC(=O)CCCN)OC[C@H]1C.
What is the InChIKey of 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclobutylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide?
The InChIKey is YQBJERGJZDYJDZ-BNCUOJMQSA-N. The full InChI is InChI=1S/C28H51N5O7/c1-16-15-37-28(24(35)23(16)31-2)40-27-20(33-21(34)9-5-11-29)12-19(30)26(25(27)36)39-22-10-4-8-18(38-22)14-32-13-17-6-3-7-17/h8,16-17,19-20,22-28,31-32,35-36H,3-7,9-15,29-30H2,1-2H3,(H,33,34)/t16-,19+,20-,22-,23+,24-,25+,26-,27+,28-/m1/s1.
What are the key properties of 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclobutylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide?
4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclobutylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide has a molecular weight of 569.74 g/mol, XLogP of -0.58, 13 rotatable bonds, 7 hydrogen bond donors, and 11 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-[(cyclobutylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide is sourced from PubChem (CID 129288361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).