[(3S)-oxolan-3-yl] N-[(1S)-1-[3-[(4-amino-3-ethoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate

C22H28N4O5 — CID 89412884

IUPAC[(3S)-oxolan-3-yl] N-[(1S)-1-[3-[(4-amino-3-ethoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate
SMILESCCOc1cc(NC(=O)Nc2cccc([C@H](C)NC(=O)O[C@H]3CCOC3)c2)ccc1N
InChIInChI=1S/C22H28N4O5/c1-3-30-20-12-17(7-8-19(20)23)26-21(27)25-16-6-4-5-15(11-16)14(2)24-22(28)31-18-9-10-29-13-18/h4-8,11-12,14,18H,3,9-10,13,23H2,1-2H3,(H,24,28)(H2,25,26,27)/t14-,18-/m0/s1
InChIKeyGARABVWDPFUIAL-KSSFIOAISA-N
MW428.49 g/mol
LogP3.89
Rot. Bonds7

About [(3S)-oxolan-3-yl] N-[(1S)-1-[3-[(4-amino-3-ethoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate

[(3S)-oxolan-3-yl] N-[(1S)-1-[3-[(4-amino-3-ethoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate (PubChem CID 89412884) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[(1S)-1-[3-[(4-amino-3-ethoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] N-[(1S)-1-[3-[(4-amino-3-ethoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate
PubChem CID89412884
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name[(3S)-oxolan-3-yl] N-[(1S)-1-[3-[(4-amino-3-ethoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate
SMILESCCOc1cc(NC(=O)Nc2cccc([C@H](C)NC(=O)O[C@H]3CCOC3)c2)ccc1N
InChIInChI=1S/C22H28N4O5/c1-3-30-20-12-17(7-8-19(20)23)26-21(27)25-16-6-4-5-15(11-16)14(2)24-22(28)31-18-9-10-29-13-18/h4-8,11-12,14,18H,3,9-10,13,23H2,1-2H3,(H,24,28)(H2,25,26,27)/t14-,18-/m0/s1
InChIKeyGARABVWDPFUIAL-KSSFIOAISA-N
XLogP3.89
TPSA123.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[(1S)-1-[3-[(4-amino-3-ethoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate?
The IUPAC name of [(3S)-oxolan-3-yl] N-[(1S)-1-[3-[(4-amino-3-ethoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate (CID 89412884) is [(3S)-oxolan-3-yl] N-[(1S)-1-[3-[(4-amino-3-ethoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate.
What is the SMILES notation for [(3S)-oxolan-3-yl] N-[(1S)-1-[3-[(4-amino-3-ethoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate?
The canonical SMILES for [(3S)-oxolan-3-yl] N-[(1S)-1-[3-[(4-amino-3-ethoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate is CCOc1cc(NC(=O)Nc2cccc([C@H](C)NC(=O)O[C@H]3CCOC3)c2)ccc1N.
What is the InChIKey of [(3S)-oxolan-3-yl] N-[(1S)-1-[3-[(4-amino-3-ethoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate?
The InChIKey is GARABVWDPFUIAL-KSSFIOAISA-N. The full InChI is InChI=1S/C22H28N4O5/c1-3-30-20-12-17(7-8-19(20)23)26-21(27)25-16-6-4-5-15(11-16)14(2)24-22(28)31-18-9-10-29-13-18/h4-8,11-12,14,18H,3,9-10,13,23H2,1-2H3,(H,24,28)(H2,25,26,27)/t14-,18-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] N-[(1S)-1-[3-[(4-amino-3-ethoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate?
[(3S)-oxolan-3-yl] N-[(1S)-1-[3-[(4-amino-3-ethoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate has a molecular weight of 428.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] N-[(1S)-1-[3-[(4-amino-3-ethoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate is sourced from PubChem (CID 89412884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).