N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclopropylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxypyrrolidine-3-carboxamide

C27H48N4O9 — CID 129288666

IUPACN-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclopropylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxypyrrolidine-3-carboxamide
SMILESCC[C@@H](O)[C@H](OCCO)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2CCC=C(CNCC3CC3)O2)[C@@H](N)C[C@H]1NC(=O)C1(O)CCNC1
InChIInChI=1S/C27H48N4O9/c1-2-20(33)25(37-11-10-32)40-24-19(31-26(35)27(36)8-9-29-15-27)12-18(28)23(22(24)34)39-21-5-3-4-17(38-21)14-30-13-16-6-7-16/h4,16,18-25,29-30,32-34,36H,2-3,5-15,28H2,1H3,(H,31,35)/t18-,19+,20+,21+,22-,23+,24-,25+,27?/m0/s1
InChIKeyRLXDNVHKDLPNLH-CQPIPNGVSA-N
MW572.70 g/mol
LogP-1.82
Rot. Bonds15

About N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclopropylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxypyrrolidine-3-carboxamide

N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclopropylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxypyrrolidine-3-carboxamide (PubChem CID 129288666) has the molecular formula C27H48N4O9 and a molecular weight of 572.70 g/mol. Its IUPAC name is N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclopropylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxypyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclopropylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxypyrrolidine-3-carboxamide
PubChem CID129288666
Molecular FormulaC27H48N4O9
Molecular Weight572.70 g/mol
Exact Mass572.34
IUPAC NameN-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclopropylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxypyrrolidine-3-carboxamide
SMILESCC[C@@H](O)[C@H](OCCO)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2CCC=C(CNCC3CC3)O2)[C@@H](N)C[C@H]1NC(=O)C1(O)CCNC1
InChIInChI=1S/C27H48N4O9/c1-2-20(33)25(37-11-10-32)40-24-19(31-26(35)27(36)8-9-29-15-27)12-18(28)23(22(24)34)39-21-5-3-4-17(38-21)14-30-13-16-6-7-16/h4,16,18-25,29-30,32-34,36H,2-3,5-15,28H2,1H3,(H,31,35)/t18-,19+,20+,21+,22-,23+,24-,25+,27?/m0/s1
InChIKeyRLXDNVHKDLPNLH-CQPIPNGVSA-N
XLogP-1.82
TPSA197.02 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 5-1.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclopropylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxypyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclopropylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxypyrrolidine-3-carboxamide?
The IUPAC name of N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclopropylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxypyrrolidine-3-carboxamide (CID 129288666) is N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclopropylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxypyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclopropylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxypyrrolidine-3-carboxamide?
The canonical SMILES for N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclopropylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxypyrrolidine-3-carboxamide is CC[C@@H](O)[C@H](OCCO)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2CCC=C(CNCC3CC3)O2)[C@@H](N)C[C@H]1NC(=O)C1(O)CCNC1.
What is the InChIKey of N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclopropylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxypyrrolidine-3-carboxamide?
The InChIKey is RLXDNVHKDLPNLH-CQPIPNGVSA-N. The full InChI is InChI=1S/C27H48N4O9/c1-2-20(33)25(37-11-10-32)40-24-19(31-26(35)27(36)8-9-29-15-27)12-18(28)23(22(24)34)39-21-5-3-4-17(38-21)14-30-13-16-6-7-16/h4,16,18-25,29-30,32-34,36H,2-3,5-15,28H2,1H3,(H,31,35)/t18-,19+,20+,21+,22-,23+,24-,25+,27?/m0/s1.
What are the key properties of N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclopropylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxypyrrolidine-3-carboxamide?
N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(cyclopropylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxypyrrolidine-3-carboxamide has a molecular weight of 572.70 g/mol, XLogP of -1.82, 15 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-[(cyclopropylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxypyrrolidine-3-carboxamide is sourced from PubChem (CID 129288666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).