(4S,5S)-N-[3-[benzyl(ethyl)amino]propyl]-10-oxo-2-propan-2-ylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide

C23H36N4O5S — CID 146070612

IUPAC(4S,5S)-N-[3-[benzyl(ethyl)amino]propyl]-10-oxo-2-propan-2-ylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide
SMILESCCN(CCCNC(=O)[C@H]1CN(S(=O)(=O)C(C)C)C[C@@]12OCCNC2=O)Cc1ccccc1
InChIInChI=1S/C23H36N4O5S/c1-4-26(15-19-9-6-5-7-10-19)13-8-11-24-21(28)20-16-27(33(30,31)18(2)3)17-23(20)22(29)25-12-14-32-23/h5-7,9-10,18,20H,4,8,11-17H2,1-3H3,(H,24,28)(H,25,29)/t20-,23-/m1/s1
InChIKeyUDBRKKQTZXMNGD-NFBKMPQASA-N
MW480.63 g/mol
LogP0.57
Rot. Bonds10

About (4S,5S)-N-[3-[benzyl(ethyl)amino]propyl]-10-oxo-2-propan-2-ylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide

(4S,5S)-N-[3-[benzyl(ethyl)amino]propyl]-10-oxo-2-propan-2-ylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide (PubChem CID 146070612) has the molecular formula C23H36N4O5S and a molecular weight of 480.63 g/mol. Its IUPAC name is (4S,5S)-N-[3-[benzyl(ethyl)amino]propyl]-10-oxo-2-propan-2-ylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide.

Molecular Properties

Compound Name(4S,5S)-N-[3-[benzyl(ethyl)amino]propyl]-10-oxo-2-propan-2-ylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide
PubChem CID146070612
Molecular FormulaC23H36N4O5S
Molecular Weight480.63 g/mol
Exact Mass480.24
IUPAC Name(4S,5S)-N-[3-[benzyl(ethyl)amino]propyl]-10-oxo-2-propan-2-ylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide
SMILESCCN(CCCNC(=O)[C@H]1CN(S(=O)(=O)C(C)C)C[C@@]12OCCNC2=O)Cc1ccccc1
InChIInChI=1S/C23H36N4O5S/c1-4-26(15-19-9-6-5-7-10-19)13-8-11-24-21(28)20-16-27(33(30,31)18(2)3)17-23(20)22(29)25-12-14-32-23/h5-7,9-10,18,20H,4,8,11-17H2,1-3H3,(H,24,28)(H,25,29)/t20-,23-/m1/s1
InChIKeyUDBRKKQTZXMNGD-NFBKMPQASA-N
XLogP0.57
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-N-[3-[benzyl(ethyl)amino]propyl]-10-oxo-2-propan-2-ylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide?
The IUPAC name of (4S,5S)-N-[3-[benzyl(ethyl)amino]propyl]-10-oxo-2-propan-2-ylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide (CID 146070612) is (4S,5S)-N-[3-[benzyl(ethyl)amino]propyl]-10-oxo-2-propan-2-ylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide.
What is the SMILES notation for (4S,5S)-N-[3-[benzyl(ethyl)amino]propyl]-10-oxo-2-propan-2-ylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide?
The canonical SMILES for (4S,5S)-N-[3-[benzyl(ethyl)amino]propyl]-10-oxo-2-propan-2-ylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide is CCN(CCCNC(=O)[C@H]1CN(S(=O)(=O)C(C)C)C[C@@]12OCCNC2=O)Cc1ccccc1.
What is the InChIKey of (4S,5S)-N-[3-[benzyl(ethyl)amino]propyl]-10-oxo-2-propan-2-ylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide?
The InChIKey is UDBRKKQTZXMNGD-NFBKMPQASA-N. The full InChI is InChI=1S/C23H36N4O5S/c1-4-26(15-19-9-6-5-7-10-19)13-8-11-24-21(28)20-16-27(33(30,31)18(2)3)17-23(20)22(29)25-12-14-32-23/h5-7,9-10,18,20H,4,8,11-17H2,1-3H3,(H,24,28)(H,25,29)/t20-,23-/m1/s1.
What are the key properties of (4S,5S)-N-[3-[benzyl(ethyl)amino]propyl]-10-oxo-2-propan-2-ylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide?
(4S,5S)-N-[3-[benzyl(ethyl)amino]propyl]-10-oxo-2-propan-2-ylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide has a molecular weight of 480.63 g/mol, XLogP of 0.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-N-[3-[benzyl(ethyl)amino]propyl]-10-oxo-2-propan-2-ylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide is sourced from PubChem (CID 146070612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).