(2S)-2-amino-1-[(1S,3S,5S)-3-[(S)-amino(hydroxy)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]ethanone

C18H29N3O4 — CID 131633053

IUPAC(2S)-2-amino-1-[(1S,3S,5S)-3-[(S)-amino(hydroxy)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]ethanone
SMILESN[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1[C@@H](N)O)C12CC3C[C@@](O)(C1)C[C@](O)(C3)C2
InChIInChI=1S/C18H29N3O4/c19-13(15(23)21-11-1-10(11)2-12(21)14(20)22)16-3-9-4-17(24,6-16)8-18(25,5-9)7-16/h9-14,22,24-25H,1-8,19-20H2/t9?,10-,11-,12-,13+,14-,16?,17-,18+/m0/s1
InChIKeyQASJKVTXMIENOV-ATJAMSEISA-N
MW351.45 g/mol
LogP-0.97
Rot. Bonds3

About (2S)-2-amino-1-[(1S,3S,5S)-3-[(S)-amino(hydroxy)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]ethanone

(2S)-2-amino-1-[(1S,3S,5S)-3-[(S)-amino(hydroxy)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]ethanone (PubChem CID 131633053) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2S)-2-amino-1-[(1S,3S,5S)-3-[(S)-amino(hydroxy)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]ethanone.

Molecular Properties

Compound Name(2S)-2-amino-1-[(1S,3S,5S)-3-[(S)-amino(hydroxy)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]ethanone
PubChem CID131633053
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name(2S)-2-amino-1-[(1S,3S,5S)-3-[(S)-amino(hydroxy)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]ethanone
SMILESN[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1[C@@H](N)O)C12CC3C[C@@](O)(C1)C[C@](O)(C3)C2
InChIInChI=1S/C18H29N3O4/c19-13(15(23)21-11-1-10(11)2-12(21)14(20)22)16-3-9-4-17(24,6-16)8-18(25,5-9)7-16/h9-14,22,24-25H,1-8,19-20H2/t9?,10-,11-,12-,13+,14-,16?,17-,18+/m0/s1
InChIKeyQASJKVTXMIENOV-ATJAMSEISA-N
XLogP-0.97
TPSA133.04 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(1S,3S,5S)-3-[(S)-amino(hydroxy)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]ethanone?
The IUPAC name of (2S)-2-amino-1-[(1S,3S,5S)-3-[(S)-amino(hydroxy)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]ethanone (CID 131633053) is (2S)-2-amino-1-[(1S,3S,5S)-3-[(S)-amino(hydroxy)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]ethanone.
What is the SMILES notation for (2S)-2-amino-1-[(1S,3S,5S)-3-[(S)-amino(hydroxy)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]ethanone?
The canonical SMILES for (2S)-2-amino-1-[(1S,3S,5S)-3-[(S)-amino(hydroxy)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]ethanone is N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1[C@@H](N)O)C12CC3C[C@@](O)(C1)C[C@](O)(C3)C2.
What is the InChIKey of (2S)-2-amino-1-[(1S,3S,5S)-3-[(S)-amino(hydroxy)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]ethanone?
The InChIKey is QASJKVTXMIENOV-ATJAMSEISA-N. The full InChI is InChI=1S/C18H29N3O4/c19-13(15(23)21-11-1-10(11)2-12(21)14(20)22)16-3-9-4-17(24,6-16)8-18(25,5-9)7-16/h9-14,22,24-25H,1-8,19-20H2/t9?,10-,11-,12-,13+,14-,16?,17-,18+/m0/s1.
What are the key properties of (2S)-2-amino-1-[(1S,3S,5S)-3-[(S)-amino(hydroxy)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]ethanone?
(2S)-2-amino-1-[(1S,3S,5S)-3-[(S)-amino(hydroxy)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]ethanone has a molecular weight of 351.45 g/mol, XLogP of -0.97, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(1S,3S,5S)-3-[(S)-amino(hydroxy)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]ethanone is sourced from PubChem (CID 131633053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).