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

C26H47N5O8 — CID 155171828

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

N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-3-hydroxypyrrolidine-3-carboxamide (PubChem CID 155171828) has the molecular formula C26H47N5O8 and a molecular weight of 557.69 g/mol. Its IUPAC name is N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-3-hydroxypyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-3-hydroxypyrrolidine-3-carboxamide
• PubChem CID: 155171828
• Molecular Formula: C26H47N5O8
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.34
• IUPAC Name: N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-3-hydroxypyrrolidine-3-carboxamide
• SMILES: C[C@@H]1CO[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CCC=C(CNCCCN)O3)[C@@H](N)C[C@H]2NC(=O)C2(O)CCNC2)[C@H](O)C1
• InChI: InChI=1S/C26H47N5O8/c1-15-10-19(32)24(36-13-15)39-23-18(31-25(34)26(35)6-9-30-14-26)11-17(28)22(21(23)33)38-20-5-2-4-16(37-20)12-29-8-3-7-27/h4,15,17-24,29-30,32-33,35H,2-3,5-14,27-28H2,1H3,(H,31,34)/t15-,17-,18+,19+,20+,21-,22+,23-,24+,26?/m0/s1
• InChIKey: GCDCNHOJPZOPLL-KLAXVEFPSA-N
• XLogP: -2.24
• TPSA: 202.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-3-hydroxypyrrolidine-3-carboxamide?

The IUPAC name of N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-3-hydroxypyrrolidine-3-carboxamide (CID 155171828) is N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-3-hydroxypyrrolidine-3-carboxamide.

What is the SMILES notation for N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-3-hydroxypyrrolidine-3-carboxamide?

The canonical SMILES for N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-3-hydroxypyrrolidine-3-carboxamide is C[C@@H]1CO[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CCC=C(CNCCCN)O3)[C@@H](N)C[C@H]2NC(=O)C2(O)CCNC2)[C@H](O)C1.

What is the InChIKey of N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-3-hydroxypyrrolidine-3-carboxamide?

The InChIKey is GCDCNHOJPZOPLL-KLAXVEFPSA-N. The full InChI is InChI=1S/C26H47N5O8/c1-15-10-19(32)24(36-13-15)39-23-18(31-25(34)26(35)6-9-30-14-26)11-17(28)22(21(23)33)38-20-5-2-4-16(37-20)12-29-8-3-7-27/h4,15,17-24,29-30,32-33,35H,2-3,5-14,27-28H2,1H3,(H,31,34)/t15-,17-,18+,19+,20+,21-,22+,23-,24+,26?/m0/s1.

What are the key properties of N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-3-hydroxypyrrolidine-3-carboxamide?

N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-3-hydroxypyrrolidine-3-carboxamide has a molecular weight of 557.69 g/mol, XLogP of -2.24, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]-3-hydroxypyrrolidine-3-carboxamide is sourced from PubChem (CID 155171828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).