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

C27H49N5O10 — CID 129288527

IUPACN-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(3-amino-1-hydroxycyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxyazetidine-3-carboxamide
SMILESCC[C@@H](O)[C@H](OCCO)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2CCC=C(CNCC3(O)CC(N)C3)O2)[C@@H](N)C[C@H]1NC(=O)C1(O)CNC1
InChIInChI=1S/C27H49N5O10/c1-2-19(34)24(39-7-6-33)42-23-18(32-25(36)27(38)13-31-14-27)8-17(29)22(21(23)35)41-20-5-3-4-16(40-20)11-30-12-26(37)9-15(28)10-26/h4,15,17-24,30-31,33-35,37-38H,2-3,5-14,28-29H2,1H3,(H,32,36)/t15?,17-,18+,19+,20+,21-,22+,23-,24+,26?/m0/s1
InChIKeyXGMPNXOUAAYASE-QTOUYTRYSA-N
MW603.71 g/mol
LogP-3.76
Rot. Bonds15

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

N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(3-amino-1-hydroxycyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxyazetidine-3-carboxamide (PubChem CID 129288527) has the molecular formula C27H49N5O10 and a molecular weight of 603.71 g/mol. Its IUPAC name is N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(3-amino-1-hydroxycyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxyazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(3-amino-1-hydroxycyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxyazetidine-3-carboxamide
PubChem CID129288527
Molecular FormulaC27H49N5O10
Molecular Weight603.71 g/mol
Exact Mass603.35
IUPAC NameN-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(3-amino-1-hydroxycyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxyazetidine-3-carboxamide
SMILESCC[C@@H](O)[C@H](OCCO)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2CCC=C(CNCC3(O)CC(N)C3)O2)[C@@H](N)C[C@H]1NC(=O)C1(O)CNC1
InChIInChI=1S/C27H49N5O10/c1-2-19(34)24(39-7-6-33)42-23-18(32-25(36)27(38)13-31-14-27)8-17(29)22(21(23)35)41-20-5-3-4-16(40-20)11-30-12-26(37)9-15(28)10-26/h4,15,17-24,30-31,33-35,37-38H,2-3,5-14,28-29H2,1H3,(H,32,36)/t15?,17-,18+,19+,20+,21-,22+,23-,24+,26?/m0/s1
InChIKeyXGMPNXOUAAYASE-QTOUYTRYSA-N
XLogP-3.76
TPSA243.27 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.71
LogP ≤ 5-3.76
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

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-[[(3-amino-1-hydroxycyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxyazetidine-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-[[(3-amino-1-hydroxycyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxyazetidine-3-carboxamide?
The IUPAC name of N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(3-amino-1-hydroxycyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxyazetidine-3-carboxamide (CID 129288527) is N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(3-amino-1-hydroxycyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxyazetidine-3-carboxamide.
What is the SMILES notation for N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(3-amino-1-hydroxycyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxyazetidine-3-carboxamide?
The canonical SMILES for N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(3-amino-1-hydroxycyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxyazetidine-3-carboxamide is CC[C@@H](O)[C@H](OCCO)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2CCC=C(CNCC3(O)CC(N)C3)O2)[C@@H](N)C[C@H]1NC(=O)C1(O)CNC1.
What is the InChIKey of N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(3-amino-1-hydroxycyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxyazetidine-3-carboxamide?
The InChIKey is XGMPNXOUAAYASE-QTOUYTRYSA-N. The full InChI is InChI=1S/C27H49N5O10/c1-2-19(34)24(39-7-6-33)42-23-18(32-25(36)27(38)13-31-14-27)8-17(29)22(21(23)35)41-20-5-3-4-16(40-20)11-30-12-26(37)9-15(28)10-26/h4,15,17-24,30-31,33-35,37-38H,2-3,5-14,28-29H2,1H3,(H,32,36)/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-amino-1-hydroxycyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxyazetidine-3-carboxamide?
N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(3-amino-1-hydroxycyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxyazetidine-3-carboxamide has a molecular weight of 603.71 g/mol, XLogP of -3.76, 15 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(3-amino-1-hydroxycyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxyazetidine-3-carboxamide is sourced from PubChem (CID 129288527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).