tert-butyl (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate

C27H31N3O6 — CID 71192001

IUPACtert-butyl (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(N2C(=O)[C@@H]3CCCN3C2=O)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H31N3O6/c1-27(2,3)36-24(32)21(28-25(33)35-17-19-8-5-4-6-9-19)16-18-11-13-20(14-12-18)30-23(31)22-10-7-15-29(22)26(30)34/h4-6,8-9,11-14,21-22H,7,10,15-17H2,1-3H3,(H,28,33)/t21-,22-/m0/s1
InChIKeyPNBJEUPGWCOSMW-VXKWHMMOSA-N
MW493.56 g/mol
LogP3.80
Rot. Bonds7

About tert-butyl (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate

tert-butyl (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 71192001) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID71192001
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Nametert-butyl (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(N2C(=O)[C@@H]3CCCN3C2=O)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H31N3O6/c1-27(2,3)36-24(32)21(28-25(33)35-17-19-8-5-4-6-9-19)16-18-11-13-20(14-12-18)30-23(31)22-10-7-15-29(22)26(30)34/h4-6,8-9,11-14,21-22H,7,10,15-17H2,1-3H3,(H,28,33)/t21-,22-/m0/s1
InChIKeyPNBJEUPGWCOSMW-VXKWHMMOSA-N
XLogP3.80
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 71192001) is tert-butyl (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(N2C(=O)[C@@H]3CCCN3C2=O)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is PNBJEUPGWCOSMW-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-27(2,3)36-24(32)21(28-25(33)35-17-19-8-5-4-6-9-19)16-18-11-13-20(14-12-18)30-23(31)22-10-7-15-29(22)26(30)34/h4-6,8-9,11-14,21-22H,7,10,15-17H2,1-3H3,(H,28,33)/t21-,22-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
tert-butyl (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 493.56 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 71192001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).