benzyl N-amino-N-[5-[(2S,4R,5S)-3-azido-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate

C23H37N5O7 — CID 118910928

IUPACbenzyl N-amino-N-[5-[(2S,4R,5S)-3-azido-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
SMILESCCCCO[C@@H]1C(N=[N+]=[N-])[C@@H](OCCCCCN(N)C(=O)OCc2ccccc2)OC(CO)[C@H]1O
InChIInChI=1S/C23H37N5O7/c1-2-3-13-32-21-19(26-27-24)22(35-18(15-29)20(21)30)33-14-9-5-8-12-28(25)23(31)34-16-17-10-6-4-7-11-17/h4,6-7,10-11,18-22,29-30H,2-3,5,8-9,12-16,25H2,1H3/t18?,19?,20-,21-,22+/m1/s1
InChIKeyLHPPMUAWQBXWDT-CDQBWFRLSA-N
MW495.58 g/mol
LogP2.63
Rot. Bonds15

About benzyl N-amino-N-[5-[(2S,4R,5S)-3-azido-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate

benzyl N-amino-N-[5-[(2S,4R,5S)-3-azido-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate (PubChem CID 118910928) has the molecular formula C23H37N5O7 and a molecular weight of 495.58 g/mol. Its IUPAC name is benzyl N-amino-N-[5-[(2S,4R,5S)-3-azido-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-amino-N-[5-[(2S,4R,5S)-3-azido-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
PubChem CID118910928
Molecular FormulaC23H37N5O7
Molecular Weight495.58 g/mol
Exact Mass495.27
IUPAC Namebenzyl N-amino-N-[5-[(2S,4R,5S)-3-azido-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
SMILESCCCCO[C@@H]1C(N=[N+]=[N-])[C@@H](OCCCCCN(N)C(=O)OCc2ccccc2)OC(CO)[C@H]1O
InChIInChI=1S/C23H37N5O7/c1-2-3-13-32-21-19(26-27-24)22(35-18(15-29)20(21)30)33-14-9-5-8-12-28(25)23(31)34-16-17-10-6-4-7-11-17/h4,6-7,10-11,18-22,29-30H,2-3,5,8-9,12-16,25H2,1H3/t18?,19?,20-,21-,22+/m1/s1
InChIKeyLHPPMUAWQBXWDT-CDQBWFRLSA-N
XLogP2.63
TPSA172.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-amino-N-[5-[(2S,4R,5S)-3-azido-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?
The IUPAC name of benzyl N-amino-N-[5-[(2S,4R,5S)-3-azido-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate (CID 118910928) is benzyl N-amino-N-[5-[(2S,4R,5S)-3-azido-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate.
What is the SMILES notation for benzyl N-amino-N-[5-[(2S,4R,5S)-3-azido-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?
The canonical SMILES for benzyl N-amino-N-[5-[(2S,4R,5S)-3-azido-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate is CCCCO[C@@H]1C(N=[N+]=[N-])[C@@H](OCCCCCN(N)C(=O)OCc2ccccc2)OC(CO)[C@H]1O.
What is the InChIKey of benzyl N-amino-N-[5-[(2S,4R,5S)-3-azido-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?
The InChIKey is LHPPMUAWQBXWDT-CDQBWFRLSA-N. The full InChI is InChI=1S/C23H37N5O7/c1-2-3-13-32-21-19(26-27-24)22(35-18(15-29)20(21)30)33-14-9-5-8-12-28(25)23(31)34-16-17-10-6-4-7-11-17/h4,6-7,10-11,18-22,29-30H,2-3,5,8-9,12-16,25H2,1H3/t18?,19?,20-,21-,22+/m1/s1.
What are the key properties of benzyl N-amino-N-[5-[(2S,4R,5S)-3-azido-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?
benzyl N-amino-N-[5-[(2S,4R,5S)-3-azido-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate has a molecular weight of 495.58 g/mol, XLogP of 2.63, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-amino-N-[5-[(2S,4R,5S)-3-azido-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate is sourced from PubChem (CID 118910928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).