(E)-[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-[(2-methylpropan-2-yl)oxycarbonyl]azanium

C30H43N6O5+ — CID 168910476

IUPAC(E)-[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-[(2-methylpropan-2-yl)oxycarbonyl]azanium
SMILESCN1CCC[C@H]1COc1cc(/C(N)=C/C=[NH+]/C(=O)OC(C)(C)C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C30H42N6O5/c1-29(2,3)41-28(39)33-15-12-21(31)22-17-24(40-18-19-9-8-16-36(19)4)35-27(34-22)25(32)20-10-7-14-30(26(20)38)13-6-5-11-23(30)37/h12,15,17,19H,5-11,13-14,16,18,31-32H2,1-4H3/p+1/b21-12-,25-20-,33-15+/t19-,30+/m0/s1
InChIKeyMHCVNUBALPFVOJ-YLHYYPLDSA-O
MW567.71 g/mol
LogP1.89
Rot. Bonds6

About (E)-[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-[(2-methylpropan-2-yl)oxycarbonyl]azanium

(E)-[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-[(2-methylpropan-2-yl)oxycarbonyl]azanium (PubChem CID 168910476) has the molecular formula C30H43N6O5+ and a molecular weight of 567.71 g/mol. Its IUPAC name is (E)-[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-[(2-methylpropan-2-yl)oxycarbonyl]azanium.

Molecular Properties

Compound Name(E)-[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-[(2-methylpropan-2-yl)oxycarbonyl]azanium
PubChem CID168910476
Molecular FormulaC30H43N6O5+
Molecular Weight567.71 g/mol
Exact Mass567.33
IUPAC Name(E)-[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-[(2-methylpropan-2-yl)oxycarbonyl]azanium
SMILESCN1CCC[C@H]1COc1cc(/C(N)=C/C=[NH+]/C(=O)OC(C)(C)C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C30H42N6O5/c1-29(2,3)41-28(39)33-15-12-21(31)22-17-24(40-18-19-9-8-16-36(19)4)35-27(34-22)25(32)20-10-7-14-30(26(20)38)13-6-5-11-23(30)37/h12,15,17,19H,5-11,13-14,16,18,31-32H2,1-4H3/p+1/b21-12-,25-20-,33-15+/t19-,30+/m0/s1
InChIKeyMHCVNUBALPFVOJ-YLHYYPLDSA-O
XLogP1.89
TPSA164.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.71
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-[(2-methylpropan-2-yl)oxycarbonyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The IUPAC name of (E)-[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-[(2-methylpropan-2-yl)oxycarbonyl]azanium (CID 168910476) is (E)-[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-[(2-methylpropan-2-yl)oxycarbonyl]azanium.
What is the SMILES notation for (E)-[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The canonical SMILES for (E)-[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-[(2-methylpropan-2-yl)oxycarbonyl]azanium is CN1CCC[C@H]1COc1cc(/C(N)=C/C=[NH+]/C(=O)OC(C)(C)C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1.
What is the InChIKey of (E)-[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The InChIKey is MHCVNUBALPFVOJ-YLHYYPLDSA-O. The full InChI is InChI=1S/C30H42N6O5/c1-29(2,3)41-28(39)33-15-12-21(31)22-17-24(40-18-19-9-8-16-36(19)4)35-27(34-22)25(32)20-10-7-14-30(26(20)38)13-6-5-11-23(30)37/h12,15,17,19H,5-11,13-14,16,18,31-32H2,1-4H3/p+1/b21-12-,25-20-,33-15+/t19-,30+/m0/s1.
What are the key properties of (E)-[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
(E)-[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-[(2-methylpropan-2-yl)oxycarbonyl]azanium has a molecular weight of 567.71 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-[(2-methylpropan-2-yl)oxycarbonyl]azanium is sourced from PubChem (CID 168910476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).